update to most recent DBs, add split without KRAS

.gitattributes

@@ -820,3 +820,22 @@ data/dcoid_rf2.parquet filter=lfs diff=lfs merge=lfs -text
 data/deepcoy_dekois_predict.parquet filter=lfs diff=lfs merge=lfs -text
 data/deepcoy_dude_predict.parquet filter=lfs diff=lfs merge=lfs -text
 data/dcoid_predict.parquet filter=lfs diff=lfs merge=lfs -text
+data/all_ic50.parquet filter=lfs diff=lfs merge=lfs -text
+data/biolip_complex.parquet filter=lfs diff=lfs merge=lfs -text
+data/biolip_ic50.parquet filter=lfs diff=lfs merge=lfs -text
+data/biolip.parquet filter=lfs diff=lfs merge=lfs -text
+data/dcoid_rf2_actives.parquet filter=lfs diff=lfs merge=lfs -text
+data/pdbbind.parquet filter=lfs diff=lfs merge=lfs -text
+data/bindingdb.parquet filter=lfs diff=lfs merge=lfs -text
+data/moad_ic50.parquet filter=lfs diff=lfs merge=lfs -text
+data/moad.parquet filter=lfs diff=lfs merge=lfs -text
+data/dcoid_rf2_decoys.parquet filter=lfs diff=lfs merge=lfs -text
+data/all_nokras.parquet filter=lfs diff=lfs merge=lfs -text
+data/pdbbind_ic50.parquet filter=lfs diff=lfs merge=lfs -text
+data/all_maccs_ic50.parquet filter=lfs diff=lfs merge=lfs -text
+data/bindingdb_ic50.parquet filter=lfs diff=lfs merge=lfs -text
+data/dcoid_actives.parquet filter=lfs diff=lfs merge=lfs -text
+data/dcoid_decoys.parquet filter=lfs diff=lfs merge=lfs -text
+data/moad_complex.parquet filter=lfs diff=lfs merge=lfs -text
+data/pdbbind_complex.parquet filter=lfs diff=lfs merge=lfs -text
+data/all_maccs.parquet filter=lfs diff=lfs merge=lfs -text

README.md

@@ -50,22 +50,32 @@ Go to <https://bindingmoad.org> and download the files `every.csv`
 (`nr_bind.zip`). Place and extract those files into `binding_moad`.
 
 Run the script `moad.py` in a compute job on an MPI-enabled cluster
-(e.g., `mpirun -n 64 moad.py).
+(e.g., `mpirun -n 64 moad.py`).
 
 Perform the steps in the notebook `moad.ipynb`
 
 4. BioLIP
 
 Download from <https://zhanglab.ccmb.med.umich.edu/BioLiP/> the files
-- receptor_nr1.tar.bz2 (Receptor1, Non-redudant set)
-- ligand_nr.tar.bz2 (Ligands)
-- BioLiP_nr.tar.bz2 (Annotations)
+- receptor1.tar.bz2 (Receptor1, Non-redudant set)
+- ligand_2013-03-6.tar.bz2 (Ligands)
+- BioLiP.tar.bz2 (Annotations)
 and extract them in `biolip/data`.
 
+The following steps are **optional**, they **do not** result in additional binding affinity data.
+
+Download the script
+- download_all_sets.pl
+from the Weekly update subpage.
+
+Update the 2013 database to its current state
+
+`perl download_all-sets.pl`
+
 Run the script `biolip.py` in a compute job on an MPI-enabled cluster
-(e.g., `mpirun -n 64 biolip.py).
+(e.g., `mpirun -n 64 biolip.py`).
 
-Perform sthe steps in the notebook `biolip.ipynb`
+Perform the steps in the notebook `biolip.ipynb`
 
 5. Final concatenation and filtering
 

binding_affinity.py

@@ -47,8 +47,10 @@ _LICENSE = "BSD two-clause"
 # TODO: Add link to the official dataset URLs here
 # The HuggingFace dataset library don't host the datasets but only point to the original files
 # This can be an arbitrary nested dict/list of URLs (see below in `_split_generators` method)
+_URL = "https://huggingface.co/datasets/jglaser/binding_affinity/resolve/main/data/"
 _URLs = {
-    'default': ["https://huggingface.co/datasets/jglaser/binding_affinity/resolve/main/data/all_ic50.parquet"],
+    "default": [_URL + "all.parquet"],
+    "no_kras": [_URL + "all_nokras.parquet"],
 }
 
 
@@ -56,7 +58,7 @@ _URLs = {
 class BindingAffinity(datasets.ArrowBasedBuilder):
     """List of protein sequences, ligand SMILES and binding affinities."""
 
-    VERSION = datasets.Version("1.0.0")
+    VERSION = datasets.Version("1.1.0")
 
     # If you don't want/need to define several sub-sets in your dataset,
     # just remove the BUILDER_CONFIG_CLASS and the BUILDER_CONFIGS attributes.
@@ -121,33 +123,23 @@ class BindingAffinity(datasets.ArrowBasedBuilder):
         # dl_manager is a datasets.download.DownloadManager that can be used to download and extract URLs
         # It can accept any type or nested list/dict and will give back the same structure with the url replaced with path to local files.
         # By default the archives will be extracted and a path to a cached folder where they are extracted is returned instead of the archive
-        my_urls = _URLs[self.config.name]
-        files = dl_manager.download_and_extract(my_urls)
+        files = dl_manager.download_and_extract(_URLs)
         return [
             datasets.SplitGenerator(
                 name=datasets.Split.TRAIN,
                 # These kwargs will be passed to _generate_examples
                 gen_kwargs={
-                    "filepath": files[0],
-                    "split": "train",
+                    "filepath": files["default"],
                 },
             ),
-#            datasets.SplitGenerator(
-#                name=datasets.Split.TEST,
-#                # These kwargs will be passed to _generate_examples
-#                gen_kwargs={
-#                    "filepath": os.path.join(data_dir, "test.parquet"),
-#                    "split": "test"
-#                },
-#            ),
-#            datasets.SplitGenerator(
-#                name=datasets.Split.VALIDATION,
-#                # These kwargs will be passed to _generate_examples
-#                gen_kwargs={
-#                    "filepath": os.path.join(data_dir, "dev.parquet"),
-#                    "split": "dev",
-#                },
-#            ),
+            datasets.SplitGenerator(
+                name=datasets.Split.TRAIN+"_no_kras",
+                # These kwargs will be passed to _generate_examples
+                gen_kwargs={
+                    "filepath": files["no_kras"],
+                },
+            ),
+
         ]
 
     def _generate_examples(

bindingdb.ipynb

@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 2,
    "id": "ecce356e-321b-441e-8a5d-a20bf72f8691",
    "metadata": {},
    "outputs": [],
@@ -12,7 +12,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 2,
    "id": "89cbcd82-4ca2-4aba-95b7-e58c0ceed770",
    "metadata": {},
    "outputs": [],
@@ -22,7 +22,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 3,
    "id": "a870d8d7-374b-4474-b9ee-305bbf9f17a9",
    "metadata": {},
    "outputs": [],
@@ -32,10 +32,25 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 5,
    "id": "e9f76b32-e8f0-47ee-b592-a91a88f4f93e",
    "metadata": {},
-   "outputs": [],
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "c988bc89781242ec8c8b7f8fd0b1c233",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/13 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
    "source": [
     "for i in tqdm.notebook.tqdm(range(0,13)):\n",
     "    mycol = 'BindingDB Target Chain  Sequence.{}'.format(i)\n",
@@ -60,7 +75,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 68,
+   "execution_count": 15,
    "id": "be79bbcf-0622-4d1e-8f08-a723a4167d8b",
    "metadata": {},
    "outputs": [],
@@ -74,7 +89,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 69,
+   "execution_count": 16,
    "id": "35ca09cb-6264-4526-b504-0d29236a03c1",
    "metadata": {},
    "outputs": [],
@@ -84,7 +99,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 70,
+   "execution_count": 17,
    "id": "ba518a9a-0d15-47be-977b-e2dfe2511529",
    "metadata": {},
    "outputs": [
@@ -196,7 +211,7 @@
        "4  PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...  "
       ]
      },
-     "execution_count": 70,
+     "execution_count": 17,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -207,7 +222,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 71,
+   "execution_count": 9,
    "id": "f504d7aa-dfc1-4346-a136-8814c4b5d979",
    "metadata": {},
    "outputs": [],
@@ -217,17 +232,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 4,
    "id": "d7eafa69-4606-4b34-ae8f-8c6462dcb004",
    "metadata": {},
    "outputs": [],
    "source": [
-    "ddf = dd.read_parquet('../binding_datasets/bindingdb/parquet_data/all_targets')"
+    "ddf = dd.read_parquet('../binding_affinity/bindingdb/parquet_data/all_targets')"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 5,
    "id": "b151868a-0cd6-405e-8401-f79918fb0b07",
    "metadata": {},
    "outputs": [
@@ -262,7 +277,7 @@
        "      <th>seq</th>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>npartitions=459</th>\n",
+       "      <th>npartitions=483</th>\n",
        "      <th></th>\n",
        "      <th></th>\n",
        "      <th></th>\n",
@@ -326,21 +341,21 @@
        "  </tbody>\n",
        "</table>\n",
        "</div>\n",
-       "<div>Dask Name: read-parquet, 459 tasks</div>"
+       "<div>Dask Name: read-parquet, 483 tasks</div>"
       ],
       "text/plain": [
        "Dask DataFrame Structure:\n",
        "                Ligand SMILES IC50 (nM) KEGG ID of Ligand Ki (nM) Kd (nM) EC50 (nM)     seq\n",
-       "npartitions=459                                                                            \n",
+       "npartitions=483                                                                            \n",
        "                       object    object            object  object  object    object  object\n",
        "                          ...       ...               ...     ...     ...       ...     ...\n",
        "...                       ...       ...               ...     ...     ...       ...     ...\n",
        "                          ...       ...               ...     ...     ...       ...     ...\n",
        "                          ...       ...               ...     ...     ...       ...     ...\n",
-       "Dask Name: read-parquet, 459 tasks"
+       "Dask Name: read-parquet, 483 tasks"
       ]
      },
-     "execution_count": 11,
+     "execution_count": 5,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -351,7 +366,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 6,
    "id": "c00102b8-f4be-4ebd-8d30-7a2c7fc2d05e",
    "metadata": {},
    "outputs": [],
@@ -361,7 +376,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 8,
    "id": "c5337e06-1e45-4180-90ed-49ac9ecdd24a",
    "metadata": {},
    "outputs": [
@@ -397,94 +412,115 @@
        "  </thead>\n",
        "  <tbody>\n",
        "    <tr>\n",
-       "      <th>4453</th>\n",
-       "      <td>CC(C)C[C@H](NC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)-c...</td>\n",
-       "      <td>9.4</td>\n",
+       "      <th>0</th>\n",
+       "      <td>COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1</td>\n",
        "      <td>None</td>\n",
        "      <td>None</td>\n",
+       "      <td>0.24</td>\n",
        "      <td>None</td>\n",
        "      <td>None</td>\n",
-       "      <td>MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...</td>\n",
+       "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>4454</th>\n",
-       "      <td>CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncc...</td>\n",
-       "      <td>11</td>\n",
+       "      <th>1</th>\n",
+       "      <td>O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C\\C=C\\c2cn...</td>\n",
        "      <td>None</td>\n",
        "      <td>None</td>\n",
+       "      <td>0.25</td>\n",
        "      <td>None</td>\n",
        "      <td>None</td>\n",
-       "      <td>MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...</td>\n",
+       "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>4455</th>\n",
-       "      <td>CC(C)C[C@H](NC(=O)N1CCCC(C1)C(=O)Nc1cnccn1)C(=...</td>\n",
-       "      <td>355</td>\n",
+       "      <th>2</th>\n",
+       "      <td>O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C(=...</td>\n",
        "      <td>None</td>\n",
        "      <td>None</td>\n",
+       "      <td>0.41</td>\n",
        "      <td>None</td>\n",
        "      <td>None</td>\n",
-       "      <td>MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...</td>\n",
+       "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>4456</th>\n",
-       "      <td>COc1ccc(NC(=O)N2CCC(CC2)C(=O)N[C@@H](CC(C)C)C(...</td>\n",
-       "      <td>17</td>\n",
+       "      <th>3</th>\n",
+       "      <td>OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@...</td>\n",
        "      <td>None</td>\n",
        "      <td>None</td>\n",
+       "      <td>0.8</td>\n",
        "      <td>None</td>\n",
        "      <td>None</td>\n",
-       "      <td>MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...</td>\n",
+       "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>4457</th>\n",
-       "      <td>CC(C)C[C@H](NC(=O)C1CCN(CC1)C(=O)Nc1cnccn1)C(=...</td>\n",
-       "      <td>76</td>\n",
+       "      <th>4</th>\n",
+       "      <td>OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H...</td>\n",
        "      <td>None</td>\n",
        "      <td>None</td>\n",
+       "      <td>0.99</td>\n",
        "      <td>None</td>\n",
        "      <td>None</td>\n",
-       "      <td>MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...</td>\n",
+       "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...</td>\n",
        "    </tr>\n",
        "  </tbody>\n",
        "</table>\n",
        "</div>"
       ],
       "text/plain": [
-       "                                          Ligand SMILES IC50 (nM)  \\\n",
-       "4453  CC(C)C[C@H](NC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)-c...       9.4   \n",
-       "4454  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncc...        11   \n",
-       "4455  CC(C)C[C@H](NC(=O)N1CCCC(C1)C(=O)Nc1cnccn1)C(=...       355   \n",
-       "4456  COc1ccc(NC(=O)N2CCC(CC2)C(=O)N[C@@H](CC(C)C)C(...        17   \n",
-       "4457  CC(C)C[C@H](NC(=O)C1CCN(CC1)C(=O)Nc1cnccn1)C(=...        76   \n",
+       "                                       Ligand SMILES IC50 (nM)  \\\n",
+       "0      COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1      None   \n",
+       "1  O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C\\C=C\\c2cn...      None   \n",
+       "2  O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C(=...      None   \n",
+       "3  OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@...      None   \n",
+       "4  OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H...      None   \n",
        "\n",
-       "     KEGG ID of Ligand Ki (nM) Kd (nM) EC50 (nM)  \\\n",
-       "4453              None    None    None      None   \n",
-       "4454              None    None    None      None   \n",
-       "4455              None    None    None      None   \n",
-       "4456              None    None    None      None   \n",
-       "4457              None    None    None      None   \n",
+       "  KEGG ID of Ligand Ki (nM) Kd (nM) EC50 (nM)  \\\n",
+       "0              None    0.24    None      None   \n",
+       "1              None    0.25    None      None   \n",
+       "2              None    0.41    None      None   \n",
+       "3              None     0.8    None      None   \n",
+       "4              None    0.99    None      None   \n",
        "\n",
-       "                                                    seq  \n",
-       "4453  MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...  \n",
-       "4454  MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...  \n",
-       "4455  MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...  \n",
-       "4456  MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...  \n",
-       "4457  MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...  "
+       "                                                 seq  \n",
+       "0  PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...  \n",
+       "1  PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...  \n",
+       "2  PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...  \n",
+       "3  PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...  \n",
+       "4  PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...  "
+      ]
+     },
+     "execution_count": 8,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "ddf_nonnull.head()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 17,
+   "id": "7b423365-4989-4325-a5a5-845d852d52e9",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "2512985"
       ]
      },
-     "execution_count": 13,
+     "execution_count": 17,
      "metadata": {},
      "output_type": "execute_result"
     }
    ],
    "source": [
-    "ddf_nonnull.tail()"
+    "len(ddf_nonnull)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 21,
+   "execution_count": 11,
    "id": "872edb84-3459-43d9-8e0e-e2a6b5d281eb",
    "metadata": {},
    "outputs": [],
@@ -499,11 +535,11 @@
     "\n",
     "    vals = []\n",
     "        \n",
-    "#     try:\n",
-    "#         ic50 =  ureg(str(ic50)+'nM').m_as(ureg.uM)\n",
-    "#         vals.append(ic50)\n",
-    "#     except:\n",
-    "#         pass\n",
+    "    try:\n",
+    "        ic50 =  ureg(str(ic50)+'nM').m_as(ureg.uM)\n",
+    "        vals.append(ic50)\n",
+    "    except:\n",
+    "        pass\n",
     "\n",
     "    try:\n",
     "        Ki = ureg(str(Ki)+'nM').m_as(ureg.uM)\n",
@@ -517,11 +553,11 @@
     "    except:\n",
     "        pass\n",
     "\n",
-    "#     try:\n",
-    "#         ec50 =  ureg(str(ec50)+'nM').m_as(ureg.uM)\n",
-    "#         vals.append(ec50)\n",
-    "#     except:\n",
-    "#         pass\n",
+    "    try:\n",
+    "        ec50 =  ureg(str(ec50)+'nM').m_as(ureg.uM)\n",
+    "        vals.append(ec50)\n",
+    "    except:\n",
+    "        pass\n",
     "\n",
     "    if len(vals) > 0:\n",
     "        vals = np.array(vals)\n",
@@ -532,7 +568,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": 12,
    "id": "b3cff13c-19b2-4413-a84b-d99062f516a7",
    "metadata": {},
    "outputs": [],
@@ -542,35 +578,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
-   "id": "f11834ef-2b8f-4123-816c-5e54ca92a07a",
-   "metadata": {},
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Collecting pandarallel\n",
-      "  Using cached pandarallel-1.5.2.tar.gz (16 kB)\n",
-      "Collecting dill\n",
-      "  Using cached dill-0.3.3-py2.py3-none-any.whl (81 kB)\n",
-      "Building wheels for collected packages: pandarallel\n",
-      "  Building wheel for pandarallel (setup.py) ... \u001b[?25ldone\n",
-      "\u001b[?25h  Created wheel for pandarallel: filename=pandarallel-1.5.2-py3-none-any.whl size=18384 sha256=d611c0def59d5c3b807ccd787aeba685a821000f283d6082fce6b37d77b4d542\n",
-      "  Stored in directory: /autofs/nccs-svm1_home1/glaser/.cache/pip/wheels/6e/10/a9/c46b278fe836832830eb22a6a781a8379262d9a82ae87009c1\n",
-      "Successfully built pandarallel\n",
-      "Installing collected packages: dill, pandarallel\n",
-      "Successfully installed dill-0.3.3 pandarallel-1.5.2\n"
-     ]
-    }
-   ],
-   "source": [
-    "!pip install pandarallel"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 16,
+   "execution_count": 13,
    "id": "ca9795de-e821-4dc3-a7bf-70ade9e4c7f0",
    "metadata": {},
    "outputs": [
@@ -590,7 +598,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 22,
+   "execution_count": 14,
    "id": "4356a3e2-fede-48e7-a486-343661fe0a0a",
    "metadata": {},
    "outputs": [],
@@ -601,7 +609,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 23,
+   "execution_count": 15,
    "id": "e91c3af8-84a5-42a2-9e25-49cb2f320b0b",
    "metadata": {},
    "outputs": [],
@@ -611,7 +619,28 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 26,
+   "execution_count": 16,
+   "id": "f602fdbe-7083-436c-9eac-9d97fbc8be67",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "2512985"
+      ]
+     },
+     "execution_count": 16,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "len(df_affinity)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 18,
    "id": "27194288-cf3e-4c30-ad55-3b0998fdf939",
    "metadata": {},
    "outputs": [
@@ -729,7 +758,7 @@
        "4  PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...      0.00099  "
       ]
      },
-     "execution_count": 26,
+     "execution_count": 18,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -740,17 +769,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 27,
+   "execution_count": 19,
    "id": "603fd298-0aa6-4097-b298-c55db013548c",
    "metadata": {},
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "2391969"
+       "2512985"
       ]
      },
-     "execution_count": 27,
+     "execution_count": 19,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -761,17 +790,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 28,
+   "execution_count": 20,
    "id": "d95ad9a9-d4ca-4679-8a33-235fe6e7047f",
    "metadata": {},
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "632297"
+       "2510716"
       ]
      },
-     "execution_count": 28,
+     "execution_count": 20,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -780,242 +809,6 @@
     "len(df_affinity[~df_affinity['affinity_uM'].isnull()])"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": 29,
-   "id": "c3f357f6-e9bc-4a9c-ad11-8f90d609c02b",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "import pandas as pd"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 4,
-   "id": "c6ea5a79-facf-4a50-9d7c-2e1864ebad3d",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "df_affinity = pd.read_parquet('../binding_datasets/data/bindingdb.parquet')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 5,
-   "id": "587da244-1913-4883-9b22-254fd94e53b6",
-   "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "text/html": [
-       "<div>\n",
-       "<style scoped>\n",
-       "    .dataframe tbody tr th:only-of-type {\n",
-       "        vertical-align: middle;\n",
-       "    }\n",
-       "\n",
-       "    .dataframe tbody tr th {\n",
-       "        vertical-align: top;\n",
-       "    }\n",
-       "\n",
-       "    .dataframe thead th {\n",
-       "        text-align: right;\n",
-       "    }\n",
-       "</style>\n",
-       "<table border=\"1\" class=\"dataframe\">\n",
-       "  <thead>\n",
-       "    <tr style=\"text-align: right;\">\n",
-       "      <th></th>\n",
-       "      <th>Ligand SMILES</th>\n",
-       "      <th>IC50 (nM)</th>\n",
-       "      <th>KEGG ID of Ligand</th>\n",
-       "      <th>Ki (nM)</th>\n",
-       "      <th>Kd (nM)</th>\n",
-       "      <th>EC50 (nM)</th>\n",
-       "      <th>seq</th>\n",
-       "      <th>affinity_uM</th>\n",
-       "    </tr>\n",
-       "  </thead>\n",
-       "  <tbody>\n",
-       "    <tr>\n",
-       "      <th>0</th>\n",
-       "      <td>COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>0.24</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...</td>\n",
-       "      <td>0.00024</td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>1</th>\n",
-       "      <td>O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C\\C=C\\c2cn...</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>0.25</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...</td>\n",
-       "      <td>0.00025</td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>2</th>\n",
-       "      <td>O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C(=...</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>0.41</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...</td>\n",
-       "      <td>0.00041</td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>3</th>\n",
-       "      <td>OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@...</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>0.8</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...</td>\n",
-       "      <td>0.00080</td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>4</th>\n",
-       "      <td>OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H...</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>0.99</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...</td>\n",
-       "      <td>0.00099</td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>...</th>\n",
-       "      <td>...</td>\n",
-       "      <td>...</td>\n",
-       "      <td>...</td>\n",
-       "      <td>...</td>\n",
-       "      <td>...</td>\n",
-       "      <td>...</td>\n",
-       "      <td>...</td>\n",
-       "      <td>...</td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>4453</th>\n",
-       "      <td>CC(C)C[C@H](NC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)-c...</td>\n",
-       "      <td>9.4</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...</td>\n",
-       "      <td>0.00940</td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>4454</th>\n",
-       "      <td>CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncc...</td>\n",
-       "      <td>11</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...</td>\n",
-       "      <td>0.01100</td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>4455</th>\n",
-       "      <td>CC(C)C[C@H](NC(=O)N1CCCC(C1)C(=O)Nc1cnccn1)C(=...</td>\n",
-       "      <td>355</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...</td>\n",
-       "      <td>0.35500</td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>4456</th>\n",
-       "      <td>COc1ccc(NC(=O)N2CCC(CC2)C(=O)N[C@@H](CC(C)C)C(...</td>\n",
-       "      <td>17</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...</td>\n",
-       "      <td>0.01700</td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>4457</th>\n",
-       "      <td>CC(C)C[C@H](NC(=O)C1CCN(CC1)C(=O)Nc1cnccn1)C(=...</td>\n",
-       "      <td>76</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...</td>\n",
-       "      <td>0.07600</td>\n",
-       "    </tr>\n",
-       "  </tbody>\n",
-       "</table>\n",
-       "<p>2389700 rows × 8 columns</p>\n",
-       "</div>"
-      ],
-      "text/plain": [
-       "                                          Ligand SMILES IC50 (nM)  \\\n",
-       "0         COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1      None   \n",
-       "1     O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C\\C=C\\c2cn...      None   \n",
-       "2     O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C(=...      None   \n",
-       "3     OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@...      None   \n",
-       "4     OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H...      None   \n",
-       "...                                                 ...       ...   \n",
-       "4453  CC(C)C[C@H](NC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)-c...       9.4   \n",
-       "4454  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncc...        11   \n",
-       "4455  CC(C)C[C@H](NC(=O)N1CCCC(C1)C(=O)Nc1cnccn1)C(=...       355   \n",
-       "4456  COc1ccc(NC(=O)N2CCC(CC2)C(=O)N[C@@H](CC(C)C)C(...        17   \n",
-       "4457  CC(C)C[C@H](NC(=O)C1CCN(CC1)C(=O)Nc1cnccn1)C(=...        76   \n",
-       "\n",
-       "     KEGG ID of Ligand Ki (nM) Kd (nM) EC50 (nM)  \\\n",
-       "0                 None    0.24    None      None   \n",
-       "1                 None    0.25    None      None   \n",
-       "2                 None    0.41    None      None   \n",
-       "3                 None     0.8    None      None   \n",
-       "4                 None    0.99    None      None   \n",
-       "...                ...     ...     ...       ...   \n",
-       "4453              None    None    None      None   \n",
-       "4454              None    None    None      None   \n",
-       "4455              None    None    None      None   \n",
-       "4456              None    None    None      None   \n",
-       "4457              None    None    None      None   \n",
-       "\n",
-       "                                                    seq  affinity_uM  \n",
-       "0     PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...      0.00024  \n",
-       "1     PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...      0.00025  \n",
-       "2     PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...      0.00041  \n",
-       "3     PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...      0.00080  \n",
-       "4     PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKM...      0.00099  \n",
-       "...                                                 ...          ...  \n",
-       "4453  MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...      0.00940  \n",
-       "4454  MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...      0.01100  \n",
-       "4455  MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...      0.35500  \n",
-       "4456  MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...      0.01700  \n",
-       "4457  MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVE...      0.07600  \n",
-       "\n",
-       "[2389700 rows x 8 columns]"
-      ]
-     },
-     "execution_count": 5,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
-   "source": [
-    "df_affinity"
-   ]
-  },
   {
    "cell_type": "code",
    "execution_count": null,

biolip.ipynb

@@ -2,28 +2,25 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 1,
-   "id": "ee43bf48-5491-4dc4-aa09-cb4a0f460f97",
+   "execution_count": 3,
+   "id": "26bc18a2-a6eb-49d3-be80-876ddc7dd8e1",
    "metadata": {},
    "outputs": [],
    "source": [
-    "from openbabel import pybel\n",
-    "from Bio.PDB import * \n"
+    "import pandas as pd"
    ]
   },
   {
-   "cell_type": "code",
-   "execution_count": 2,
-   "id": "26bc18a2-a6eb-49d3-be80-876ddc7dd8e1",
+   "cell_type": "markdown",
+   "id": "dbef8a5d-8603-4f40-aa98-fe50aa1160f6",
    "metadata": {},
-   "outputs": [],
    "source": [
-    "import pandas as pd"
+    "the binding affinities are **only** present in the 2013 snapshot, not in the updated ones"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 48,
    "id": "3b59cfb4-c42a-425d-9653-44f07f9e864e",
    "metadata": {},
    "outputs": [],
@@ -36,18 +33,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 49,
    "id": "01123edd-2b98-4fcc-a2e9-28213b9bed82",
    "metadata": {},
    "outputs": [],
    "source": [
-    "base = 'biolip/data/ligand_nr/'\n",
+    "base = 'biolip/data/ligand/'\n",
     "df['ligand_fn'] = base + df['pdb']+'_'+df['chain']+'_'+df['l_id'].astype(str)+'_'+df['l_chain'].astype(str)+'.pdb'"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 50,
    "id": "bd8671da-66ad-40ad-b221-e33228be65f4",
    "metadata": {},
    "outputs": [],
@@ -57,7 +54,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 51,
    "id": "08b04d75-c01e-4b26-ae2d-622efae3bd1f",
    "metadata": {},
    "outputs": [],
@@ -68,7 +65,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 62,
+   "execution_count": 57,
    "id": "97af5533-10fe-4419-a998-ed80b7d26690",
    "metadata": {},
    "outputs": [],
@@ -78,7 +75,7 @@
     "import re\n",
     "ureg = UnitRegistry()\n",
     "\n",
-    "quantities = ['ki','kd','ka','k1/2','kb']\n",
+    "quantities = ['ki','kd','ka','k1/2','kb','ic50','ec50','km']\n",
     "\n",
     "others = set()\n",
     "def to_uM(affinities):\n",
@@ -182,7 +179,31 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 63,
+   "execution_count": 58,
+   "id": "d2fab1e6-ec5b-46f9-a4a2-f3744128c777",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "Index(['pdb', 'chain', 'l_id', 'l_chain', 'affinity_lit', 'affinity_moad',\n",
+       "       'affinity_pdbbind-cn', 'affinity_bindingdb', 'seq', 'ligand_fn',\n",
+       "       'smiles', 'affinity_uM'],\n",
+       "      dtype='object')"
+      ]
+     },
+     "execution_count": 58,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "df_affinity.columns"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 59,
    "id": "e21154a9-d3a0-4aa3-986f-cfeebc280da6",
    "metadata": {},
    "outputs": [],
@@ -192,17 +213,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 64,
+   "execution_count": 60,
    "id": "6b9526ec-b134-4ecb-8fea-b493c3fdac22",
    "metadata": {},
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "{'deltag', 'deltah', 'ec50', 'ic50', 'km', 'none'}"
+       "{'deltag', 'deltah', 'none'}"
       ]
      },
-     "execution_count": 64,
+     "execution_count": 60,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -213,7 +234,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 65,
+   "execution_count": 61,
    "id": "0fc94de0-823d-4f4f-9904-1c4d1e722c2e",
    "metadata": {},
    "outputs": [
@@ -264,7 +285,7 @@
        "      <td>Ki=1.5uM (GTT-EAA)</td>\n",
        "      <td>None</td>\n",
        "      <td>PYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASC...</td>\n",
-       "      <td>biolip/data/ligand_nr/11gs_EAA_A_1.pdb</td>\n",
+       "      <td>biolip/data/ligand/11gs_EAA_A_1.pdb</td>\n",
        "      <td>CC[C@H](C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O)C</td>\n",
        "      <td>1.5000</td>\n",
        "    </tr>\n",
@@ -279,7 +300,7 @@
        "      <td>Ki=24uM (SAS)</td>\n",
        "      <td>None</td>\n",
        "      <td>MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKA...</td>\n",
-       "      <td>biolip/data/ligand_nr/13gs_SAS_A_1.pdb</td>\n",
+       "      <td>biolip/data/ligand/13gs_SAS_A_1.pdb</td>\n",
        "      <td>OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)c...</td>\n",
        "      <td>24.0000</td>\n",
        "    </tr>\n",
@@ -294,7 +315,7 @@
        "      <td>Ki=6uM (BIS)</td>\n",
        "      <td>None</td>\n",
        "      <td>EKKSINECDLKGKKVLIRVDFNVPVKNGKITNDYRIRSALPTLKKV...</td>\n",
-       "      <td>biolip/data/ligand_nr/16pk_BIS_A_1.pdb</td>\n",
+       "      <td>biolip/data/ligand/16pk_BIS_A_1.pdb</td>\n",
        "      <td>O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(C(CCCC(P(...</td>\n",
        "      <td>6.0000</td>\n",
        "    </tr>\n",
@@ -309,7 +330,7 @@
        "      <td>None</td>\n",
        "      <td>Kd=10000nM</td>\n",
        "      <td>MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKA...</td>\n",
-       "      <td>biolip/data/ligand_nr/17gs_GTX_A_1.pdb</td>\n",
+       "      <td>biolip/data/ligand/17gs_GTX_A_1.pdb</td>\n",
        "      <td>CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(...</td>\n",
        "      <td>10.0000</td>\n",
        "    </tr>\n",
@@ -324,7 +345,7 @@
        "      <td>None</td>\n",
        "      <td>Kd=175000nM</td>\n",
        "      <td>MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSEL...</td>\n",
-       "      <td>biolip/data/ligand_nr/181l_BNZ_A_1.pdb</td>\n",
+       "      <td>biolip/data/ligand/181l_BNZ_A_1.pdb</td>\n",
        "      <td>c1ccccc1</td>\n",
        "      <td>175.0000</td>\n",
        "    </tr>\n",
@@ -354,7 +375,7 @@
        "      <td>Ki=4.5nM (5-mer)</td>\n",
        "      <td>None</td>\n",
        "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKM...</td>\n",
-       "      <td>biolip/data/ligand_nr/9hvp_0E9_A_1.pdb</td>\n",
+       "      <td>biolip/data/ligand/9hvp_0E9_A_1.pdb</td>\n",
        "      <td>O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=...</td>\n",
        "      <td>0.0045</td>\n",
        "    </tr>\n",
@@ -369,7 +390,7 @@
        "      <td>Ki=4.5nM (5-mer)</td>\n",
        "      <td>None</td>\n",
        "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKM...</td>\n",
-       "      <td>biolip/data/ligand_nr/9hvp_0E9_A_1.pdb</td>\n",
+       "      <td>biolip/data/ligand/9hvp_0E9_A_1.pdb</td>\n",
        "      <td>O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=...</td>\n",
        "      <td>0.0045</td>\n",
        "    </tr>\n",
@@ -384,7 +405,7 @@
        "      <td>Kd=125uM (NAP)</td>\n",
        "      <td>None</td>\n",
        "      <td>SKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKV...</td>\n",
-       "      <td>biolip/data/ligand_nr/9icd_NAP_A_1.pdb</td>\n",
+       "      <td>biolip/data/ligand/9icd_NAP_A_1.pdb</td>\n",
        "      <td>O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O...</td>\n",
        "      <td>125.0000</td>\n",
        "    </tr>\n",
@@ -399,7 +420,7 @@
        "      <td>Ki=2000nM (4-mer)</td>\n",
        "      <td>None</td>\n",
        "      <td>ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARI...</td>\n",
-       "      <td>biolip/data/ligand_nr/9lpr_III_P_1.pdb</td>\n",
+       "      <td>biolip/data/ligand/9lpr_III_P_1.pdb</td>\n",
        "      <td>CC(C[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]...</td>\n",
        "      <td>2.0000</td>\n",
        "    </tr>\n",
@@ -414,13 +435,13 @@
        "      <td>None</td>\n",
        "      <td>None</td>\n",
        "      <td>KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTR...</td>\n",
-       "      <td>biolip/data/ligand_nr/9nse_ISU_B_2.pdb</td>\n",
+       "      <td>biolip/data/ligand/9nse_ISU_B_2.pdb</td>\n",
        "      <td>CC[Se]C(=N)N</td>\n",
        "      <td>0.0390</td>\n",
        "    </tr>\n",
        "  </tbody>\n",
        "</table>\n",
-       "<p>9341 rows × 12 columns</p>\n",
+       "<p>12851 rows × 12 columns</p>\n",
        "</div>"
       ],
       "text/plain": [
@@ -463,18 +484,18 @@
        "105133  ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARI...   \n",
        "105138  KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTR...   \n",
        "\n",
-       "                                     ligand_fn  \\\n",
-       "38      biolip/data/ligand_nr/11gs_EAA_A_1.pdb   \n",
-       "43      biolip/data/ligand_nr/13gs_SAS_A_1.pdb   \n",
-       "53      biolip/data/ligand_nr/16pk_BIS_A_1.pdb   \n",
-       "54      biolip/data/ligand_nr/17gs_GTX_A_1.pdb   \n",
-       "55      biolip/data/ligand_nr/181l_BNZ_A_1.pdb   \n",
-       "...                                        ...   \n",
-       "105118  biolip/data/ligand_nr/9hvp_0E9_A_1.pdb   \n",
-       "105119  biolip/data/ligand_nr/9hvp_0E9_A_1.pdb   \n",
-       "105124  biolip/data/ligand_nr/9icd_NAP_A_1.pdb   \n",
-       "105133  biolip/data/ligand_nr/9lpr_III_P_1.pdb   \n",
-       "105138  biolip/data/ligand_nr/9nse_ISU_B_2.pdb   \n",
+       "                                  ligand_fn  \\\n",
+       "38      biolip/data/ligand/11gs_EAA_A_1.pdb   \n",
+       "43      biolip/data/ligand/13gs_SAS_A_1.pdb   \n",
+       "53      biolip/data/ligand/16pk_BIS_A_1.pdb   \n",
+       "54      biolip/data/ligand/17gs_GTX_A_1.pdb   \n",
+       "55      biolip/data/ligand/181l_BNZ_A_1.pdb   \n",
+       "...                                     ...   \n",
+       "105118  biolip/data/ligand/9hvp_0E9_A_1.pdb   \n",
+       "105119  biolip/data/ligand/9hvp_0E9_A_1.pdb   \n",
+       "105124  biolip/data/ligand/9icd_NAP_A_1.pdb   \n",
+       "105133  biolip/data/ligand/9lpr_III_P_1.pdb   \n",
+       "105138  biolip/data/ligand/9nse_ISU_B_2.pdb   \n",
        "\n",
        "                                                   smiles  affinity_uM  \n",
        "38                CC[C@H](C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O)C       1.5000  \n",
@@ -489,10 +510,10 @@
        "105133  CC(C[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]...       2.0000  \n",
        "105138                                       CC[Se]C(=N)N       0.0390  \n",
        "\n",
-       "[9341 rows x 12 columns]"
+       "[12851 rows x 12 columns]"
       ]
      },
-     "execution_count": 65,
+     "execution_count": 61,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -503,7 +524,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 66,
+   "execution_count": 63,
    "id": "2b483565-3c99-4c42-b2a9-f7b97cd8e80e",
    "metadata": {},
    "outputs": [],
@@ -513,9 +534,30 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 64,
    "id": "68dd5e45-b31d-492d-a47e-39072b67fa72",
    "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "13645"
+      ]
+     },
+     "execution_count": 64,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "len(df_affinity)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "cf11317d-bbab-40f1-a8a2-b6fd6126e998",
+   "metadata": {},
    "outputs": [],
    "source": []
   }

biolip.py

@@ -34,7 +34,7 @@ if __name__ == '__main__':
             df = df.rename(columns={0:'pdb',4:'chain',5:'l_id',6:'l_chain',
                                     13: 'affinity_lit',14: 'affinity_moad',15: 'affinity_pdbbind-cn',16:'affinity_bindingdb',
                                     19: 'seq'})
-            base = 'biolip/data/ligand_nr/'
+            base = 'biolip/data/ligand/'
             df['ligand_fn'] = base + df['pdb']+'_'+df['chain']+'_'+df['l_id'].astype(str)+'_'+df['l_chain'].astype(str)+'.pdb'
             smiles = list(executor.map(parse_ligand, df['ligand_fn']))
             df['smiles'] = smiles

biolip.slurm

@@ -1,9 +1,9 @@
 #!/bin/bash
-#SBATCH -J preprocess_pdbbind
+#SBATCH -J preprocess_biolip
 #SBATCH -p batch
 #SBATCH -A BIP214
 #SBATCH -t 3:00:00
-#SBATCH -N 16
+#SBATCH -N 11
 #SBATCH --ntasks-per-node=32
 
 export PYTHONUNBUFFERED=1

combine_dbs.ipynb

@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": 3,
    "id": "95bd761a-fe51-4a8e-bc70-1365260ba5f8",
    "metadata": {},
    "outputs": [],
@@ -12,7 +12,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 5,
    "id": "b0859483-5e19-4280-9f53-0d00a6f22d34",
    "metadata": {},
    "outputs": [],
@@ -23,7 +23,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 6,
    "id": "f30732b7-7444-47ad-84e7-566e7a6f2f8e",
    "metadata": {},
    "outputs": [
@@ -57,32 +57,32 @@
        "    <tr>\n",
        "      <th>0</th>\n",
        "      <td>MTVPDRSEIAGKWYVVALASNTEFFLREKDKMKMAMARISFLGEDE...</td>\n",
-       "      <td>CCCCCCCCCCCCCCCCCCC[C-](=O)=O</td>\n",
+       "      <td>CCCCCCCCCCCCCCCCCCCC(=O)O</td>\n",
        "      <td>0.026</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>1</th>\n",
-       "      <td>AAPFDKSKNVAQSIDQLIGQTPALYLNKLNNTKAKVVLKMECENPM...</td>\n",
-       "      <td>OC[C@@H](C(=O)N[C@@H]([C@H](CC)C)[C-](=O)=O)NC...</td>\n",
-       "      <td>6.430</td>\n",
+       "      <td>APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGE...</td>\n",
+       "      <td>OC[C@H]1O[C@H](Oc2cccc(c2)N(=O)=O)[C@@H]([C@H]...</td>\n",
+       "      <td>500.000</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>2</th>\n",
-       "      <td>PFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNL...</td>\n",
-       "      <td>CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]...</td>\n",
-       "      <td>190.000</td>\n",
+       "      <td>VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYE...</td>\n",
+       "      <td>COc1ccc(cc1)c1c(onc1c1cc(C(C)C)c(cc1O)O)NC(=O)...</td>\n",
+       "      <td>0.023</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>3</th>\n",
-       "      <td>SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVP...</td>\n",
-       "      <td>OCC[C@@H]1CCCCN1c1cc(NCC2=CC=CN(C2)O)n2c(n1)c(...</td>\n",
-       "      <td>0.210</td>\n",
+       "      <td>AAPFDKSKNVAQSIDQLIGQTPALYLNKLNNTKAKVVLKMECENPM...</td>\n",
+       "      <td>OC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)...</td>\n",
+       "      <td>6.430</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>4</th>\n",
-       "      <td>EFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRI...</td>\n",
-       "      <td>O[C@@H]1[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCC[NH2...</td>\n",
-       "      <td>0.050</td>\n",
+       "      <td>YITFRSFTAVLIAFFLTLVLSPSFINRLRKIQRKKYTPTMGGIVIL...</td>\n",
+       "      <td>CO[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1...</td>\n",
+       "      <td>0.185</td>\n",
        "    </tr>\n",
        "  </tbody>\n",
        "</table>\n",
@@ -91,20 +91,20 @@
       "text/plain": [
        "                                                 seq  \\\n",
        "0  MTVPDRSEIAGKWYVVALASNTEFFLREKDKMKMAMARISFLGEDE...   \n",
-       "1  AAPFDKSKNVAQSIDQLIGQTPALYLNKLNNTKAKVVLKMECENPM...   \n",
-       "2  PFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNL...   \n",
-       "3  SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVP...   \n",
-       "4  EFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRI...   \n",
+       "1  APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGE...   \n",
+       "2  VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYE...   \n",
+       "3  AAPFDKSKNVAQSIDQLIGQTPALYLNKLNNTKAKVVLKMECENPM...   \n",
+       "4  YITFRSFTAVLIAFFLTLVLSPSFINRLRKIQRKKYTPTMGGIVIL...   \n",
        "\n",
        "                                              smiles  affinity_uM  \n",
-       "0                      CCCCCCCCCCCCCCCCCCC[C-](=O)=O        0.026  \n",
-       "1  OC[C@@H](C(=O)N[C@@H]([C@H](CC)C)[C-](=O)=O)NC...        6.430  \n",
-       "2  CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]...      190.000  \n",
-       "3  OCC[C@@H]1CCCCN1c1cc(NCC2=CC=CN(C2)O)n2c(n1)c(...        0.210  \n",
-       "4  O[C@@H]1[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCC[NH2...        0.050  "
+       "0                          CCCCCCCCCCCCCCCCCCCC(=O)O        0.026  \n",
+       "1  OC[C@H]1O[C@H](Oc2cccc(c2)N(=O)=O)[C@@H]([C@H]...      500.000  \n",
+       "2  COc1ccc(cc1)c1c(onc1c1cc(C(C)C)c(cc1O)O)NC(=O)...        0.023  \n",
+       "3  OC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)...        6.430  \n",
+       "4  CO[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1...        0.185  "
       ]
      },
-     "execution_count": 3,
+     "execution_count": 6,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -115,7 +115,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 7,
    "id": "2787b9fd-3d6f-4ae3-a3ad-d3539b72782b",
    "metadata": {},
    "outputs": [],
@@ -135,7 +135,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 8,
    "id": "d1abe1c8-ac66-4289-8964-367a5b18528d",
    "metadata": {},
    "outputs": [],
@@ -146,7 +146,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 9,
    "id": "988bab9c-5147-44e2-92ef-902eaf3c5a90",
    "metadata": {},
    "outputs": [
@@ -227,7 +227,7 @@
        "4  OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H...      0.00099  "
       ]
      },
-     "execution_count": 7,
+     "execution_count": 9,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -238,7 +238,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 10,
    "id": "d7bfee2a-c4e6-48c9-b0c6-52f6a69c7453",
    "metadata": {},
    "outputs": [],
@@ -249,7 +249,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 11,
    "id": "25553199-1715-40fb-9260-427bdd6c3706",
    "metadata": {},
    "outputs": [
@@ -294,15 +294,15 @@
        "    </tr>\n",
        "    <tr>\n",
        "      <th>2</th>\n",
-       "      <td>MTDMSIKFELIDVPIPQGTNVIIGQAHFIKTVEDLYEALVTSVPGV...</td>\n",
-       "      <td>c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3...</td>\n",
-       "      <td>15.000000</td>\n",
+       "      <td>MEGMRRPTPTVYVGRVPIGGAHPIAVQSMTNTPTRDVEATTAQVLE...</td>\n",
+       "      <td>C#CCCOP(=O)(O)OP(=O)(O)O</td>\n",
+       "      <td>0.580000</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>3</th>\n",
-       "      <td>MTDMSIKFELIDVPIPQGTNVIIGQAHFIKTVEDLYEALVTSVPGV...</td>\n",
-       "      <td>c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3...</td>\n",
-       "      <td>15.000000</td>\n",
+       "      <td>MEGMRRPTPTVYVGRVPIGGAHPIAVQSMTNTPTRDVEATTAQVLE...</td>\n",
+       "      <td>C#CCOP(=O)(O)OP(=O)(O)O</td>\n",
+       "      <td>0.770000</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>4</th>\n",
@@ -317,71 +317,71 @@
        "      <td>...</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>17682</th>\n",
+       "      <th>25420</th>\n",
        "      <td>MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...</td>\n",
        "      <td>None</td>\n",
        "      <td>127.226463</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>17683</th>\n",
+       "      <th>25421</th>\n",
        "      <td>MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...</td>\n",
        "      <td>None</td>\n",
        "      <td>127.226463</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>17684</th>\n",
+       "      <th>25422</th>\n",
        "      <td>MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...</td>\n",
        "      <td>None</td>\n",
        "      <td>169.204738</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>17685</th>\n",
+       "      <th>25423</th>\n",
        "      <td>MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...</td>\n",
        "      <td>None</td>\n",
        "      <td>169.204738</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>17686</th>\n",
+       "      <th>25424</th>\n",
        "      <td>MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...</td>\n",
        "      <td>None</td>\n",
        "      <td>169.204738</td>\n",
        "    </tr>\n",
        "  </tbody>\n",
        "</table>\n",
-       "<p>17687 rows × 3 columns</p>\n",
+       "<p>25425 rows × 3 columns</p>\n",
        "</div>"
       ],
       "text/plain": [
        "                                                     seq  \\\n",
        "0      NYIVPGEYRVAEGEIEINAGREKTTIRVSNTGDRPIQVGSHIHFVE...   \n",
        "1      NYIVPGEYRVAEGEIEINAGREKTTIRVSNTGDRPIQVGSHIHFVE...   \n",
-       "2      MTDMSIKFELIDVPIPQGTNVIIGQAHFIKTVEDLYEALVTSVPGV...   \n",
-       "3      MTDMSIKFELIDVPIPQGTNVIIGQAHFIKTVEDLYEALVTSVPGV...   \n",
+       "2      MEGMRRPTPTVYVGRVPIGGAHPIAVQSMTNTPTRDVEATTAQVLE...   \n",
+       "3      MEGMRRPTPTVYVGRVPIGGAHPIAVQSMTNTPTRDVEATTAQVLE...   \n",
        "4      MTDMSIKFELIDVPIPQGTNVIIGQAHFIKTVEDLYEALVTSVPGV...   \n",
        "...                                                  ...   \n",
-       "17682  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...   \n",
-       "17683  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...   \n",
-       "17684  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...   \n",
-       "17685  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...   \n",
-       "17686  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...   \n",
+       "25420  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...   \n",
+       "25421  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...   \n",
+       "25422  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...   \n",
+       "25423  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...   \n",
+       "25424  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...   \n",
        "\n",
        "                                                  smiles  affinity_uM  \n",
        "0                                             NP(=O)(N)O     0.000620  \n",
        "1                                               CC(=O)NO     2.600000  \n",
-       "2      c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3...    15.000000  \n",
-       "3      c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3...    15.000000  \n",
+       "2                               C#CCCOP(=O)(O)OP(=O)(O)O     0.580000  \n",
+       "3                                C#CCOP(=O)(O)OP(=O)(O)O     0.770000  \n",
        "4      c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3...    15.000000  \n",
        "...                                                  ...          ...  \n",
-       "17682                                               None   127.226463  \n",
-       "17683                                               None   127.226463  \n",
-       "17684                                               None   169.204738  \n",
-       "17685                                               None   169.204738  \n",
-       "17686                                               None   169.204738  \n",
+       "25420                                               None   127.226463  \n",
+       "25421                                               None   127.226463  \n",
+       "25422                                               None   169.204738  \n",
+       "25423                                               None   169.204738  \n",
+       "25424                                               None   169.204738  \n",
        "\n",
-       "[17687 rows x 3 columns]"
+       "[25425 rows x 3 columns]"
       ]
      },
-     "execution_count": 9,
+     "execution_count": 11,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -392,7 +392,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 12,
    "id": "b2c936bc-cdc8-4bc1-b92d-f8755fd65f0a",
    "metadata": {},
    "outputs": [],
@@ -403,7 +403,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 13,
    "id": "cee93018-601d-458b-af44-bd978da7a2bc",
    "metadata": {},
    "outputs": [
@@ -535,7 +535,7 @@
        "[13645 rows x 3 columns]"
       ]
      },
-     "execution_count": 11,
+     "execution_count": 13,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -546,7 +546,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 14,
    "id": "195f92db-fe06-4d03-8500-8d6c310a3347",
    "metadata": {},
    "outputs": [],
@@ -556,17 +556,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 15,
    "id": "d25c1e24-6566-4944-a0b4-944b3c8dbc6f",
    "metadata": {},
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "674728"
+       "2574545"
       ]
      },
-     "execution_count": 13,
+     "execution_count": 15,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -577,7 +577,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 16,
    "id": "c8287da2-cfdf-4d89-b175-f4c6b38ff8ac",
    "metadata": {},
    "outputs": [
@@ -607,7 +607,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 16,
+   "execution_count": 18,
    "id": "59a6706d-dab9-4ee0-8ef6-33537a3622a4",
    "metadata": {},
    "outputs": [],
@@ -617,7 +617,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 17,
+   "execution_count": 19,
    "id": "4ccf2ee5-d369-4c0e-bb91-792765d661bf",
    "metadata": {},
    "outputs": [],
@@ -627,7 +627,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 18,
+   "execution_count": 20,
    "id": "8a4bbb18-e62f-4774-ac6b-8a1be68204c1",
    "metadata": {},
    "outputs": [],
@@ -638,17 +638,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 19,
+   "execution_count": 21,
    "id": "d210fe56-a7eb-4adc-a77a-14c0c6d0034e",
    "metadata": {},
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "662484"
+       "2568079"
       ]
      },
-     "execution_count": 19,
+     "execution_count": 21,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -659,7 +659,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 20,
+   "execution_count": 22,
    "id": "d12b365d-98bd-4b61-b836-1a08d2e55418",
    "metadata": {},
    "outputs": [],
@@ -670,7 +670,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 21,
+   "execution_count": 23,
    "id": "80c15210-1af3-436e-970b-f81fc596fb41",
    "metadata": {},
    "outputs": [],
@@ -680,7 +680,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 22,
+   "execution_count": 24,
    "id": "30c314b8-8fe7-48ae-a2b8-149de1471b0c",
    "metadata": {},
    "outputs": [
@@ -696,7 +696,7 @@
        "dtype: object"
       ]
      },
-     "execution_count": 22,
+     "execution_count": 24,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -707,7 +707,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 23,
+   "execution_count": 25,
    "id": "70a0a820-4d0c-4472-af96-9c301c0ab204",
    "metadata": {},
    "outputs": [],
@@ -717,7 +717,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 24,
+   "execution_count": 26,
    "id": "13d092fa-5625-40d0-b7ec-e3405ea20279",
    "metadata": {},
    "outputs": [
@@ -756,62 +756,62 @@
        "  <tbody>\n",
        "    <tr>\n",
        "      <th>0</th>\n",
-       "      <td>SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVP...</td>\n",
-       "      <td>OCC[C@@H]1CCCCN1c1cc(NCC2=CC=CN(C2)O)n2c(n1)c(...</td>\n",
-       "      <td>0.2100</td>\n",
-       "      <td>2147484672</td>\n",
-       "      <td>36176898</td>\n",
-       "      <td>850664773</td>\n",
-       "      <td>3978479102</td>\n",
-       "      <td>1599828989</td>\n",
-       "      <td>252</td>\n",
+       "      <td>MTVPDRSEIAGKWYVVALASNTEFFLREKDKMKMAMARISFLGEDE...</td>\n",
+       "      <td>CCCCCCCCCCCCCCCCCCCC(=O)O</td>\n",
+       "      <td>0.0260</td>\n",
+       "      <td>0</td>\n",
+       "      <td>0</td>\n",
+       "      <td>805306368</td>\n",
+       "      <td>272271360</td>\n",
+       "      <td>890245320</td>\n",
+       "      <td>136</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>1</th>\n",
-       "      <td>EFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRI...</td>\n",
-       "      <td>O[C@@H]1[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCC[NH2...</td>\n",
-       "      <td>0.0500</td>\n",
-       "      <td>0</td>\n",
-       "      <td>1858306115</td>\n",
-       "      <td>4223456596</td>\n",
-       "      <td>4018595822</td>\n",
-       "      <td>4282121085</td>\n",
+       "      <td>APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGE...</td>\n",
+       "      <td>OC[C@H]1O[C@H](Oc2cccc(c2)N(=O)=O)[C@@H]([C@H]...</td>\n",
+       "      <td>500.0000</td>\n",
+       "      <td>2147483648</td>\n",
+       "      <td>3242590208</td>\n",
+       "      <td>1914732547</td>\n",
+       "      <td>994116706</td>\n",
+       "      <td>3748288829</td>\n",
        "      <td>124</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>2</th>\n",
-       "      <td>RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHL...</td>\n",
-       "      <td>CCNC(=O)c1nc([nH]c(=O)c1O)[C@@H]1CCCN1C(=O)C</td>\n",
-       "      <td>2.0000</td>\n",
-       "      <td>0</td>\n",
-       "      <td>33947650</td>\n",
-       "      <td>2041877824</td>\n",
-       "      <td>3782085608</td>\n",
-       "      <td>4290771792</td>\n",
+       "      <td>VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYE...</td>\n",
+       "      <td>COc1ccc(cc1)c1c(onc1c1cc(C(C)C)c(cc1O)O)NC(=O)...</td>\n",
+       "      <td>0.0230</td>\n",
+       "      <td>131072</td>\n",
+       "      <td>1109655552</td>\n",
+       "      <td>2123376961</td>\n",
+       "      <td>3477340882</td>\n",
+       "      <td>2951175957</td>\n",
        "      <td>252</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>3</th>\n",
-       "      <td>QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAH...</td>\n",
-       "      <td>OC[C@H]1O[C@H](C[C@H]([C@@H]1O)F)n1ccc(nc1=O)N...</td>\n",
-       "      <td>6550.0000</td>\n",
+       "      <td>AAPFDKSKNVAQSIDQLIGQTPALYLNKLNNTKAKVVLKMECENPM...</td>\n",
+       "      <td>OC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)...</td>\n",
+       "      <td>6.4300</td>\n",
        "      <td>0</td>\n",
-       "      <td>1107566598</td>\n",
-       "      <td>1755681856</td>\n",
-       "      <td>3846453088</td>\n",
-       "      <td>4293647263</td>\n",
-       "      <td>124</td>\n",
+       "      <td>6685696</td>\n",
+       "      <td>2033191680</td>\n",
+       "      <td>1345701844</td>\n",
+       "      <td>2133187096</td>\n",
+       "      <td>220</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>4</th>\n",
-       "      <td>YELPEDPRWELPRDRLVLGKPLGEGQVVLAEAIGLDKDKPNRVTKV...</td>\n",
-       "      <td>C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O...</td>\n",
-       "      <td>0.0077</td>\n",
-       "      <td>4194304</td>\n",
-       "      <td>4857858</td>\n",
-       "      <td>515249472</td>\n",
-       "      <td>3969840044</td>\n",
-       "      <td>2061460183</td>\n",
+       "      <td>YITFRSFTAVLIAFFLTLVLSPSFINRLRKIQRKKYTPTMGGIVIL...</td>\n",
+       "      <td>CO[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1...</td>\n",
+       "      <td>0.1850</td>\n",
+       "      <td>1048576</td>\n",
+       "      <td>1107427332</td>\n",
+       "      <td>2109513024</td>\n",
+       "      <td>4081492984</td>\n",
+       "      <td>4026260436</td>\n",
        "      <td>252</td>\n",
        "    </tr>\n",
        "    <tr>\n",
@@ -827,7 +827,7 @@
        "      <td>...</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>662479</th>\n",
+       "      <th>2568074</th>\n",
        "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKM...</td>\n",
        "      <td>O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=...</td>\n",
        "      <td>0.0045</td>\n",
@@ -839,7 +839,7 @@
        "      <td>252</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>662480</th>\n",
+       "      <th>2568075</th>\n",
        "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKM...</td>\n",
        "      <td>O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=...</td>\n",
        "      <td>0.0045</td>\n",
@@ -851,7 +851,7 @@
        "      <td>252</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>662481</th>\n",
+       "      <th>2568076</th>\n",
        "      <td>SKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKV...</td>\n",
        "      <td>O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O...</td>\n",
        "      <td>125.0000</td>\n",
@@ -863,7 +863,7 @@
        "      <td>124</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>662482</th>\n",
+       "      <th>2568077</th>\n",
        "      <td>ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARI...</td>\n",
        "      <td>CC(C[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]...</td>\n",
        "      <td>2.0000</td>\n",
@@ -875,7 +875,7 @@
        "      <td>204</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>662483</th>\n",
+       "      <th>2568078</th>\n",
        "      <td>KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTR...</td>\n",
        "      <td>CC[Se]C(=N)N</td>\n",
        "      <td>0.0390</td>\n",
@@ -888,53 +888,53 @@
        "    </tr>\n",
        "  </tbody>\n",
        "</table>\n",
-       "<p>662484 rows × 9 columns</p>\n",
+       "<p>2568079 rows × 9 columns</p>\n",
        "</div>"
       ],
       "text/plain": [
-       "                                                      seq  \\\n",
-       "0       SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVP...   \n",
-       "1       EFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRI...   \n",
-       "2       RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHL...   \n",
-       "3       QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAH...   \n",
-       "4       YELPEDPRWELPRDRLVLGKPLGEGQVVLAEAIGLDKDKPNRVTKV...   \n",
-       "...                                                   ...   \n",
-       "662479  PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKM...   \n",
-       "662480  PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKM...   \n",
-       "662481  SKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKV...   \n",
-       "662482  ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARI...   \n",
-       "662483  KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTR...   \n",
+       "                                                       seq  \\\n",
+       "0        MTVPDRSEIAGKWYVVALASNTEFFLREKDKMKMAMARISFLGEDE...   \n",
+       "1        APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGE...   \n",
+       "2        VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYE...   \n",
+       "3        AAPFDKSKNVAQSIDQLIGQTPALYLNKLNNTKAKVVLKMECENPM...   \n",
+       "4        YITFRSFTAVLIAFFLTLVLSPSFINRLRKIQRKKYTPTMGGIVIL...   \n",
+       "...                                                    ...   \n",
+       "2568074  PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKM...   \n",
+       "2568075  PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKM...   \n",
+       "2568076  SKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKV...   \n",
+       "2568077  ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARI...   \n",
+       "2568078  KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTR...   \n",
        "\n",
-       "                                                   smiles  affinity_uM  \\\n",
-       "0       OCC[C@@H]1CCCCN1c1cc(NCC2=CC=CN(C2)O)n2c(n1)c(...       0.2100   \n",
-       "1       O[C@@H]1[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCC[NH2...       0.0500   \n",
-       "2            CCNC(=O)c1nc([nH]c(=O)c1O)[C@@H]1CCCN1C(=O)C       2.0000   \n",
-       "3       OC[C@H]1O[C@H](C[C@H]([C@@H]1O)F)n1ccc(nc1=O)N...    6550.0000   \n",
-       "4       C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O...       0.0077   \n",
-       "...                                                   ...          ...   \n",
-       "662479  O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=...       0.0045   \n",
-       "662480  O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=...       0.0045   \n",
-       "662481  O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O...     125.0000   \n",
-       "662482  CC(C[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]...       2.0000   \n",
-       "662483                                       CC[Se]C(=N)N       0.0390   \n",
+       "                                                    smiles  affinity_uM  \\\n",
+       "0                                CCCCCCCCCCCCCCCCCCCC(=O)O       0.0260   \n",
+       "1        OC[C@H]1O[C@H](Oc2cccc(c2)N(=O)=O)[C@@H]([C@H]...     500.0000   \n",
+       "2        COc1ccc(cc1)c1c(onc1c1cc(C(C)C)c(cc1O)O)NC(=O)...       0.0230   \n",
+       "3        OC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)...       6.4300   \n",
+       "4        CO[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1...       0.1850   \n",
+       "...                                                    ...          ...   \n",
+       "2568074  O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=...       0.0045   \n",
+       "2568075  O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=...       0.0045   \n",
+       "2568076  O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O...     125.0000   \n",
+       "2568077  CC(C[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]...       2.0000   \n",
+       "2568078                                       CC[Se]C(=N)N       0.0390   \n",
        "\n",
-       "                 0           1           2           3           4    5  \n",
-       "0       2147484672    36176898   850664773  3978479102  1599828989  252  \n",
-       "1                0  1858306115  4223456596  4018595822  4282121085  124  \n",
-       "2                0    33947650  2041877824  3782085608  4290771792  252  \n",
-       "3                0  1107566598  1755681856  3846453088  4293647263  124  \n",
-       "4          4194304     4857858   515249472  3969840044  2061460183  252  \n",
-       "...            ...         ...         ...         ...         ...  ...  \n",
-       "662479       65536      393216   964698368   369403648  4284858000  252  \n",
-       "662480       65536      393216   964698368   369403648  4284858000  252  \n",
-       "662481    67108864  1115688962  1771869508  4018431718  3744193341  124  \n",
-       "662482     2097152      137216   958148868  1746307978  2067783280  204  \n",
-       "662483          16        6144   537396736     2170880  1510015504  192  \n",
+       "                  0           1           2           3           4    5  \n",
+       "0                 0           0   805306368   272271360   890245320  136  \n",
+       "1        2147483648  3242590208  1914732547   994116706  3748288829  124  \n",
+       "2            131072  1109655552  2123376961  3477340882  2951175957  252  \n",
+       "3                 0     6685696  2033191680  1345701844  2133187096  220  \n",
+       "4           1048576  1107427332  2109513024  4081492984  4026260436  252  \n",
+       "...             ...         ...         ...         ...         ...  ...  \n",
+       "2568074       65536      393216   964698368   369403648  4284858000  252  \n",
+       "2568075       65536      393216   964698368   369403648  4284858000  252  \n",
+       "2568076    67108864  1115688962  1771869508  4018431718  3744193341  124  \n",
+       "2568077     2097152      137216   958148868  1746307978  2067783280  204  \n",
+       "2568078          16        6144   537396736     2170880  1510015504  192  \n",
        "\n",
-       "[662484 rows x 9 columns]"
+       "[2568079 rows x 9 columns]"
       ]
      },
-     "execution_count": 24,
+     "execution_count": 26,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -945,7 +945,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 25,
+   "execution_count": 27,
    "id": "30f7fff7-3cfe-41c8-97c9-666f3e256222",
    "metadata": {},
    "outputs": [
@@ -955,7 +955,7 @@
        "Index(['seq', 'smiles', 'affinity_uM', 0, 1, 2, 3, 4, 5], dtype='object')"
       ]
      },
-     "execution_count": 25,
+     "execution_count": 27,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -966,7 +966,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 26,
+   "execution_count": 28,
    "id": "16d2b26e-984f-4c71-af19-a3e711ed9ca2",
    "metadata": {},
    "outputs": [],
@@ -976,7 +976,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 27,
+   "execution_count": 29,
    "id": "27fa2150-8152-444b-ba5b-24bea39fc098",
    "metadata": {},
    "outputs": [
@@ -986,7 +986,7 @@
        "Index(['smiles', 'affinity_uM'], dtype='object')"
       ]
      },
-     "execution_count": 27,
+     "execution_count": 29,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -997,7 +997,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 28,
+   "execution_count": 30,
    "id": "89edacbc-52f3-4a76-90b0-95273f5e53b3",
    "metadata": {},
    "outputs": [],
@@ -1008,7 +1008,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 68,
+   "execution_count": 31,
    "id": "6a704c5e-68a6-418f-bcad-8688a13ca1d6",
    "metadata": {},
    "outputs": [],
@@ -1018,7 +1018,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 30,
+   "execution_count": 32,
    "id": "0cad3882-975d-4693-aad1-63ec26646bd0",
    "metadata": {},
    "outputs": [
@@ -1026,7 +1026,7 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "/ccs/proj/stf006/glaser/conda-envs/bio/lib/python3.9/site-packages/pandas/core/arraylike.py:358: RuntimeWarning: divide by zero encountered in log\n",
+      "/ccs/proj/stf006/glaser/conda-envs/dask/lib/python3.9/site-packages/pandas/core/arraylike.py:358: RuntimeWarning: divide by zero encountered in log\n",
       "  result = getattr(ufunc, method)(*inputs, **kwargs)\n"
      ]
     }
@@ -1037,7 +1037,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 31,
+   "execution_count": 33,
    "id": "c200e29a-3f14-41f4-b620-ccce0eb0d5ce",
    "metadata": {},
    "outputs": [
@@ -1071,38 +1071,38 @@
        "  <tbody>\n",
        "    <tr>\n",
        "      <th>0</th>\n",
-       "      <td>SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVP...</td>\n",
-       "      <td>OCC[C@@H]1CCCCN1c1cc(NCC2=CC=CN(C2)O)n2c(n1)c(...</td>\n",
-       "      <td>0.2100</td>\n",
-       "      <td>6.677781</td>\n",
+       "      <td>MTVPDRSEIAGKWYVVALASNTEFFLREKDKMKMAMARISFLGEDE...</td>\n",
+       "      <td>CCCCCCCCCCCCCCCCCCCC(=O)O</td>\n",
+       "      <td>0.0260</td>\n",
+       "      <td>7.585027</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>1</th>\n",
-       "      <td>EFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRI...</td>\n",
-       "      <td>O[C@@H]1[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCC[NH2...</td>\n",
-       "      <td>0.0500</td>\n",
-       "      <td>7.301030</td>\n",
+       "      <td>APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGE...</td>\n",
+       "      <td>OC[C@H]1O[C@H](Oc2cccc(c2)N(=O)=O)[C@@H]([C@H]...</td>\n",
+       "      <td>500.0000</td>\n",
+       "      <td>3.301030</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>2</th>\n",
-       "      <td>RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHL...</td>\n",
-       "      <td>CCNC(=O)c1nc([nH]c(=O)c1O)[C@@H]1CCCN1C(=O)C</td>\n",
-       "      <td>2.0000</td>\n",
-       "      <td>5.698970</td>\n",
+       "      <td>VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYE...</td>\n",
+       "      <td>COc1ccc(cc1)c1c(onc1c1cc(C(C)C)c(cc1O)O)NC(=O)...</td>\n",
+       "      <td>0.0230</td>\n",
+       "      <td>7.638272</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>3</th>\n",
-       "      <td>QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAH...</td>\n",
-       "      <td>OC[C@H]1O[C@H](C[C@H]([C@@H]1O)F)n1ccc(nc1=O)N...</td>\n",
-       "      <td>6550.0000</td>\n",
-       "      <td>2.183759</td>\n",
+       "      <td>AAPFDKSKNVAQSIDQLIGQTPALYLNKLNNTKAKVVLKMECENPM...</td>\n",
+       "      <td>OC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)...</td>\n",
+       "      <td>6.4300</td>\n",
+       "      <td>5.191789</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>4</th>\n",
-       "      <td>YELPEDPRWELPRDRLVLGKPLGEGQVVLAEAIGLDKDKPNRVTKV...</td>\n",
-       "      <td>C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O...</td>\n",
-       "      <td>0.0077</td>\n",
-       "      <td>8.113509</td>\n",
+       "      <td>YITFRSFTAVLIAFFLTLVLSPSFINRLRKIQRKKYTPTMGGIVIL...</td>\n",
+       "      <td>CO[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1...</td>\n",
+       "      <td>0.1850</td>\n",
+       "      <td>6.732828</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>...</th>\n",
@@ -1112,35 +1112,35 @@
        "      <td>...</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>488472</th>\n",
+       "      <th>1929143</th>\n",
+       "      <td>IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLL...</td>\n",
+       "      <td>O=C[C@@H](NC(=O)[C@H](Cc1ccc(cc1)OS(O)(O)O)NC(...</td>\n",
+       "      <td>8.0000</td>\n",
+       "      <td>5.096910</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>1929144</th>\n",
        "      <td>IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLL...</td>\n",
        "      <td>CC(C[C@@H](C(=O)N1C=CC[C@H]1C(=O)N)NC(=O)[C@@H...</td>\n",
        "      <td>8.0000</td>\n",
        "      <td>5.096910</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>488473</th>\n",
+       "      <th>1929145</th>\n",
        "      <td>PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKM...</td>\n",
        "      <td>O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=...</td>\n",
        "      <td>0.0045</td>\n",
        "      <td>8.346787</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>488474</th>\n",
-       "      <td>SKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKV...</td>\n",
-       "      <td>O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O...</td>\n",
-       "      <td>125.0000</td>\n",
-       "      <td>3.903090</td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>488475</th>\n",
+       "      <th>1929146</th>\n",
        "      <td>ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARI...</td>\n",
        "      <td>CC(C[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]...</td>\n",
        "      <td>2.0000</td>\n",
        "      <td>5.698970</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>488476</th>\n",
+       "      <th>1929147</th>\n",
        "      <td>KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTR...</td>\n",
        "      <td>CC[Se]C(=N)N</td>\n",
        "      <td>0.0390</td>\n",
@@ -1148,53 +1148,53 @@
        "    </tr>\n",
        "  </tbody>\n",
        "</table>\n",
-       "<p>488477 rows × 4 columns</p>\n",
+       "<p>1929148 rows × 4 columns</p>\n",
        "</div>"
       ],
       "text/plain": [
-       "                                                      seq  \\\n",
-       "0       SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVP...   \n",
-       "1       EFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRI...   \n",
-       "2       RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHL...   \n",
-       "3       QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAH...   \n",
-       "4       YELPEDPRWELPRDRLVLGKPLGEGQVVLAEAIGLDKDKPNRVTKV...   \n",
-       "...                                                   ...   \n",
-       "488472  IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLL...   \n",
-       "488473  PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKM...   \n",
-       "488474  SKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKV...   \n",
-       "488475  ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARI...   \n",
-       "488476  KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTR...   \n",
+       "                                                       seq  \\\n",
+       "0        MTVPDRSEIAGKWYVVALASNTEFFLREKDKMKMAMARISFLGEDE...   \n",
+       "1        APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGE...   \n",
+       "2        VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYE...   \n",
+       "3        AAPFDKSKNVAQSIDQLIGQTPALYLNKLNNTKAKVVLKMECENPM...   \n",
+       "4        YITFRSFTAVLIAFFLTLVLSPSFINRLRKIQRKKYTPTMGGIVIL...   \n",
+       "...                                                    ...   \n",
+       "1929143  IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLL...   \n",
+       "1929144  IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLL...   \n",
+       "1929145  PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKM...   \n",
+       "1929146  ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARI...   \n",
+       "1929147  KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTR...   \n",
        "\n",
-       "                                                   smiles  affinity_uM  \\\n",
-       "0       OCC[C@@H]1CCCCN1c1cc(NCC2=CC=CN(C2)O)n2c(n1)c(...       0.2100   \n",
-       "1       O[C@@H]1[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCC[NH2...       0.0500   \n",
-       "2            CCNC(=O)c1nc([nH]c(=O)c1O)[C@@H]1CCCN1C(=O)C       2.0000   \n",
-       "3       OC[C@H]1O[C@H](C[C@H]([C@@H]1O)F)n1ccc(nc1=O)N...    6550.0000   \n",
-       "4       C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O...       0.0077   \n",
-       "...                                                   ...          ...   \n",
-       "488472  CC(C[C@@H](C(=O)N1C=CC[C@H]1C(=O)N)NC(=O)[C@@H...       8.0000   \n",
-       "488473  O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=...       0.0045   \n",
-       "488474  O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O...     125.0000   \n",
-       "488475  CC(C[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]...       2.0000   \n",
-       "488476                                       CC[Se]C(=N)N       0.0390   \n",
+       "                                                    smiles  affinity_uM  \\\n",
+       "0                                CCCCCCCCCCCCCCCCCCCC(=O)O       0.0260   \n",
+       "1        OC[C@H]1O[C@H](Oc2cccc(c2)N(=O)=O)[C@@H]([C@H]...     500.0000   \n",
+       "2        COc1ccc(cc1)c1c(onc1c1cc(C(C)C)c(cc1O)O)NC(=O)...       0.0230   \n",
+       "3        OC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)...       6.4300   \n",
+       "4        CO[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1...       0.1850   \n",
+       "...                                                    ...          ...   \n",
+       "1929143  O=C[C@@H](NC(=O)[C@H](Cc1ccc(cc1)OS(O)(O)O)NC(...       8.0000   \n",
+       "1929144  CC(C[C@@H](C(=O)N1C=CC[C@H]1C(=O)N)NC(=O)[C@@H...       8.0000   \n",
+       "1929145  O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=...       0.0045   \n",
+       "1929146  CC(C[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]...       2.0000   \n",
+       "1929147                                       CC[Se]C(=N)N       0.0390   \n",
        "\n",
-       "        neg_log10_affinity_M  \n",
-       "0                   6.677781  \n",
-       "1                   7.301030  \n",
-       "2                   5.698970  \n",
-       "3                   2.183759  \n",
-       "4                   8.113509  \n",
-       "...                      ...  \n",
-       "488472              5.096910  \n",
-       "488473              8.346787  \n",
-       "488474              3.903090  \n",
-       "488475              5.698970  \n",
-       "488476              7.408935  \n",
+       "         neg_log10_affinity_M  \n",
+       "0                    7.585027  \n",
+       "1                    3.301030  \n",
+       "2                    7.638272  \n",
+       "3                    5.191789  \n",
+       "4                    6.732828  \n",
+       "...                       ...  \n",
+       "1929143              5.096910  \n",
+       "1929144              5.096910  \n",
+       "1929145              8.346787  \n",
+       "1929146              5.698970  \n",
+       "1929147              7.408935  \n",
        "\n",
-       "[488477 rows x 4 columns]"
+       "[1929148 rows x 4 columns]"
       ]
      },
-     "execution_count": 31,
+     "execution_count": 33,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -1205,37 +1205,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 32,
+   "execution_count": 34,
    "id": "7f4027a2-0a5f-47bf-8a34-0c6a73b9b112",
    "metadata": {},
    "outputs": [],
    "source": [
-    "df = df_nr[np.isfinite(df_nr['neg_log10_affinity_M'])]"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 33,
-   "id": "b4b9acd7-7784-492b-9fa3-b7fad9d18a9d",
-   "metadata": {},
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "INFO: Pandarallel will run on 32 workers.\n",
-      "INFO: Pandarallel will use Memory file system to transfer data between the main process and workers.\n"
-     ]
-    }
-   ],
-   "source": [
-    "from pandarallel import pandarallel\n",
-    "pandarallel.initialize()\n"
+    "df = df_nr[np.isfinite(df_nr['neg_log10_affinity_M'])].copy()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 34,
+   "execution_count": 35,
    "id": "eb99774f-9bcc-454d-b5e5-a8470223d6ca",
    "metadata": {},
    "outputs": [],
@@ -1250,30 +1230,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 35,
+   "execution_count": 36,
    "id": "4d44bd8e-f2e1-44b4-aea7-40b4437baf44",
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "<ipython-input-35-c2fe70ccb2b7>:1: SettingWithCopyWarning: \n",
-      "A value is trying to be set on a copy of a slice from a DataFrame.\n",
-      "Try using .loc[row_indexer,col_indexer] = value instead\n",
-      "\n",
-      "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
-      "  df['smiles_can'] = df['smiles'].parallel_apply(make_canonical)\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "df['smiles_can'] = df['smiles'].parallel_apply(make_canonical)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 36,
+   "execution_count": 37,
    "id": "07ffdeb1-f4fa-4776-9fea-a18439e03d2e",
    "metadata": {},
    "outputs": [],
@@ -1283,7 +1250,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 37,
+   "execution_count": 38,
    "id": "8f949038-d07d-4d3a-a47e-b825cc9018ca",
    "metadata": {},
    "outputs": [],
@@ -1293,7 +1260,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 38,
+   "execution_count": 39,
    "id": "0c027988-0b44-4010-ad61-7d70eead1654",
    "metadata": {},
    "outputs": [],
@@ -1303,7 +1270,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 39,
+   "execution_count": 40,
    "id": "6aeba020-b6ff-4633-902e-4df74463eb2f",
    "metadata": {},
    "outputs": [],
@@ -1313,17 +1280,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 40,
+   "execution_count": 41,
    "id": "91196eee-5fd0-4aa4-927a-5c1a3f436ac8",
    "metadata": {},
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "(array([6.86202031]), array([2.57502859]))"
+       "(array([6.51286529]), array([2.4379995]))"
       ]
      },
-     "execution_count": 40,
+     "execution_count": 41,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -1334,7 +1301,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 43,
+   "execution_count": 42,
    "id": "56269dcb-e691-4759-949d-7bfdd02f5fd4",
    "metadata": {},
    "outputs": [],
@@ -1344,7 +1311,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 45,
+   "execution_count": 43,
    "id": "c6c64066-4032-4247-a8b9-00388176cc7b",
    "metadata": {},
    "outputs": [],
@@ -1354,7 +1321,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 46,
+   "execution_count": 44,
    "id": "469cf0dd-7b87-4245-973c-2a445e1fcca9",
    "metadata": {},
    "outputs": [
@@ -1366,7 +1333,7 @@
        "      dtype='object')"
       ]
      },
-     "execution_count": 46,
+     "execution_count": 44,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -1377,13 +1344,13 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 47,
+   "execution_count": 48,
    "id": "d91c0d91-474c-4ab2-9a5e-3b7861f7a832",
    "metadata": {},
    "outputs": [
     {
      "data": {
-      "image/png": "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\n",
+      "image/png": "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\n",
       "text/plain": [
        "<Figure size 432x288 with 1 Axes>"
       ]
@@ -1395,7 +1362,7 @@
     }
    ],
    "source": [
-    "ax = df['neg_log10_affinity_M'].hist(bins=50,density=True)\n",
+    "ax = df['neg_log10_affinity_M'].hist(bins=100,density=True)\n",
     "ax.set_xlabel('-$\\log_{10}$ affinity[M]',fontsize=16)\n",
     "ax.set_ylabel('probability',fontsize=16)\n",
     "ax.figure.savefig('affinity_neglog10_M.pdf')"
@@ -1403,17 +1370,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 48,
+   "execution_count": 49,
    "id": "0e895ef5-1812-46c7-a4c2-dd6619b49157",
    "metadata": {},
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "487412"
+       "1927202"
       ]
      },
-     "execution_count": 48,
+     "execution_count": 49,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -1422,10 +1389,148 @@
     "len(df)"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": 54,
+   "id": "b85f8b72-8dfc-4a24-b5b8-51fcbe6dcf63",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "{'with_mean': True,\n",
+       " 'with_std': True,\n",
+       " 'copy': True,\n",
+       " 'n_features_in_': 1,\n",
+       " 'n_samples_seen_': 1927202,\n",
+       " 'mean_': array([6.51286529]),\n",
+       " 'var_': array([2.4379995]),\n",
+       " 'scale_': array([1.56140946])}"
+      ]
+     },
+     "execution_count": 54,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "scaler.__dict__"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 63,
+   "id": "ec0ef8e2-c0e9-4c9b-bf3a-c98cc3889475",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "{'with_mean': True,\n",
+       " 'with_std': True,\n",
+       " 'copy': True,\n",
+       " 'n_features_in_': 1,\n",
+       " 'n_samples_seen_': 1927202,\n",
+       " 'mean_': array([6.51286529]),\n",
+       " 'var_': array([2.4379995]),\n",
+       " 'scale_': array([1.56140946])}"
+      ]
+     },
+     "execution_count": 63,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "scaler.__dict__"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 67,
+   "id": "15f8d5b9-37d5-453e-a6df-df6510cc5c81",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# output the normalization\n",
+    "\n",
+    "import json\n",
+    "\n",
+    "class NumpyEncoder(json.JSONEncoder):\n",
+    "    def default(self, obj):\n",
+    "        if isinstance(obj, np.ndarray):\n",
+    "            return obj.tolist()\n",
+    "        if isinstance(obj, np.int64):\n",
+    "            return int(obj)\n",
+    "        return json.JSONEncoder.default(self, obj)\n",
+    "    \n",
+    "json.dump(scaler.__dict__,open('data/scaling.json','w'),cls=NumpyEncoder)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "210b39d3-505b-4a6e-b186-35e660f4d510",
+   "metadata": {},
+   "source": [
+    "**without KRAS**"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 78,
+   "id": "8dec95dc-a014-4d39-ae51-8de981173573",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "smiles_sotorasib = 'C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1'\n",
+    "seq_kras_wt = 'MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM'"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 81,
+   "id": "3f90eadd-d7e4-4104-961f-adaf5437e24b",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df_nokras = df[df.seq!=seq_kras_wt]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 83,
+   "id": "f5f5335a-8f28-4058-8647-fcc8f7d2f841",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "1926945"
+      ]
+     },
+     "execution_count": 83,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "len(df_nokras)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 84,
+   "id": "47966268-c97c-4bd9-9c90-eb568249f2ef",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df_nokras.to_parquet('data/all_nokras.parquet')"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "462ddcda-33ae-42d5-9ff4-1f3b057618a4",
+   "id": "bfbf0bcd-8cd5-4efa-a9ca-f8d7ee5870e0",
    "metadata": {},
    "outputs": [],
    "source": []

data/all.parquet

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:6dbf2746f88d0b2b7af838e054257d1571c63777d6c012a2c5f980e7e87a3bf8
-size 59045970
+oid sha256:c07df59e1292211684aa2ab70748a57f423f9e8dcae62bd458591a18a6f54a01
+size 239340190

data/all_nokras.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3997cf3b4b4282c2c53ef1c506af214a1c7350714a10eac9d7a38c3127fd002c
+size 247026529

data/bindingdb.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3d85a064f94b500d8f071697856bc117505ece9cbb5802c25a22e6f0b95431de
+size 282365981

data/biolip.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:cb056959c05ed8b9bf52b286dcc0975abb9b310153f354fef0cfb94f1e9a8084
+size 2772622

data/biolip_complex.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:60ba3885834e4737508a11a754cc9b2facaabcdb670e84a99acaff60356c2bf9
+size 15241983

data/moad.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:53e1e71e73949e8068766e3075d7400b5e4bdb9256dd9f2654e94c105ac49f57
+size 1718469

data/moad_complex.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:93ede51816dbac2bea4c6c22d4d94b144a929af378515ed9650b1e49cf94733b
+size 989849

data/pdbbind.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3bd6c0780d51dbb3a828a0c45de10d6364f4499b4e964f0de6e3036f6792a7f2
+size 6353090

data/pdbbind_complex.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1c63549d34e14cb8a73cd21dee31461728cd7a37a80cf8fc488f0fb5e024c368
+size 6078339

data/scaling.json

@@ -0,0 +1 @@
+{"with_mean": true, "with_std": true, "copy": true, "n_features_in_": 1, "n_samples_seen_": 1927202, "mean_": [6.51286529169358], "var_": [2.4379994951935378], "scale_": [1.5614094578916633]}

moad.ipynb

@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 1,
    "id": "c47a32d8-c857-41de-a70a-cec48046df12",
    "metadata": {},
    "outputs": [],
@@ -12,7 +12,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 24,
+   "execution_count": 2,
    "id": "e0c6bd53-3417-44bd-b1b4-81802b37fbfc",
    "metadata": {},
    "outputs": [],
@@ -25,7 +25,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 25,
+   "execution_count": 3,
    "id": "e40b1ddc-9a98-4a3b-b8a6-45e3940a3ea2",
    "metadata": {},
    "outputs": [],
@@ -35,7 +35,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 26,
+   "execution_count": 4,
    "id": "4f00a0d1-78db-4f32-9d12-5e035b70ef98",
    "metadata": {},
    "outputs": [],
@@ -45,17 +45,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 27,
+   "execution_count": 7,
    "id": "ebaeb749-656e-4b92-8dbd-2e29eefdcad5",
    "metadata": {},
    "outputs": [],
    "source": [
-    "quantities = ['ki','kd','ka','k1/2','kb']"
+    "quantities = ['ki','kd','ka','k1/2','kb','ic50','ec50']"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 28,
+   "execution_count": 8,
    "id": "52c0c66c-1eb0-415b-b019-bc77419ccbd7",
    "metadata": {},
    "outputs": [],
@@ -79,7 +79,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 29,
+   "execution_count": 9,
    "id": "e5b4dd41-1389-408d-bee6-6dbeefc1d5c7",
    "metadata": {},
    "outputs": [],
@@ -89,7 +89,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 30,
+   "execution_count": 10,
    "id": "61b8276c-54fe-4989-af5f-723994e1df7e",
    "metadata": {},
    "outputs": [],
@@ -105,7 +105,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 31,
+   "execution_count": 11,
    "id": "342c8ef3-6808-471b-baa4-f9bdc7f6e8d6",
    "metadata": {},
    "outputs": [
@@ -115,7 +115,7 @@
        "88806"
       ]
      },
-     "execution_count": 31,
+     "execution_count": 11,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -126,7 +126,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 34,
+   "execution_count": 12,
    "id": "8bb2dfac-5f11-455c-9dee-3607b47b4232",
    "metadata": {},
    "outputs": [],
@@ -136,7 +136,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 35,
+   "execution_count": 13,
    "id": "b5c0fa42-b595-4b96-b2d5-57f0031427dc",
    "metadata": {},
    "outputs": [],
@@ -146,7 +146,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 38,
+   "execution_count": 14,
    "id": "27c4865b-5337-48e0-9be7-a913b31cfae1",
    "metadata": {},
    "outputs": [
@@ -156,7 +156,7 @@
        "88806"
       ]
      },
-     "execution_count": 38,
+     "execution_count": 14,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -167,17 +167,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 37,
+   "execution_count": 15,
    "id": "f3daf4ad-0205-48c0-8c38-36aa4eb561e0",
    "metadata": {},
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "17724"
+       "25490"
       ]
      },
-     "execution_count": 37,
+     "execution_count": 15,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -188,7 +188,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 47,
+   "execution_count": 23,
    "id": "0dc39f62-5b18-4a86-9a44-17d1925da2ad",
    "metadata": {},
    "outputs": [],
@@ -199,7 +199,15 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 48,
+   "execution_count": 15,
+   "id": "719d147f-75eb-4ead-a54f-4b448a62a9a0",
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 24,
    "id": "6d158a41-64c6-4fa2-92d5-562aa11e8924",
    "metadata": {},
    "outputs": [],
@@ -209,7 +217,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 49,
+   "execution_count": 25,
    "id": "901fe6c6-dc8c-4ce4-82c6-1fb0b718287a",
    "metadata": {},
    "outputs": [],
@@ -219,7 +227,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 50,
+   "execution_count": 26,
    "id": "383f9a1c-ffc6-43da-ac5a-5bcb815be28b",
    "metadata": {},
    "outputs": [
@@ -309,47 +317,47 @@
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
-       "      <td>ADN:A:901</td>\n",
+       "      <td>43W:A:902</td>\n",
        "      <td>valid</td>\n",
-       "      <td>Kd</td>\n",
+       "      <td>ic50</td>\n",
        "      <td>=</td>\n",
-       "      <td>15.00</td>\n",
-       "      <td>uM</td>\n",
-       "      <td>c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3...</td>\n",
+       "      <td>580.00</td>\n",
+       "      <td>nM</td>\n",
+       "      <td>C#CCCOP(=O)(O)OP(=O)(O)O</td>\n",
        "      <td>NaN</td>\n",
        "      <td>False</td>\n",
-       "      <td>5</td>\n",
-       "      <td>2GL0</td>\n",
-       "      <td>15.000000</td>\n",
-       "      <td>2GL0</td>\n",
-       "      <td>MTDMSIKFELIDVPIPQGTNVIIGQAHFIKTVEDLYEALVTSVPGV...</td>\n",
+       "      <td>2</td>\n",
+       "      <td>4S3F</td>\n",
+       "      <td>0.580000</td>\n",
+       "      <td>4S3F</td>\n",
+       "      <td>MEGMRRPTPTVYVGRVPIGGAHPIAVQSMTNTPTRDVEATTAQVLE...</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>3</th>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
-       "      <td>ADN:B:902</td>\n",
+       "      <td>0CG:A:902</td>\n",
        "      <td>valid</td>\n",
-       "      <td>Kd</td>\n",
+       "      <td>ic50</td>\n",
        "      <td>=</td>\n",
-       "      <td>15.00</td>\n",
-       "      <td>uM</td>\n",
-       "      <td>c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3...</td>\n",
+       "      <td>770.00</td>\n",
+       "      <td>nM</td>\n",
+       "      <td>C#CCOP(=O)(O)OP(=O)(O)O</td>\n",
        "      <td>NaN</td>\n",
        "      <td>False</td>\n",
-       "      <td>5</td>\n",
-       "      <td>2GL0</td>\n",
-       "      <td>15.000000</td>\n",
-       "      <td>2GL0</td>\n",
-       "      <td>MTDMSIKFELIDVPIPQGTNVIIGQAHFIKTVEDLYEALVTSVPGV...</td>\n",
+       "      <td>2</td>\n",
+       "      <td>4S3F</td>\n",
+       "      <td>0.770000</td>\n",
+       "      <td>4S3F</td>\n",
+       "      <td>MEGMRRPTPTVYVGRVPIGGAHPIAVQSMTNTPTRDVEATTAQVLE...</td>\n",
        "    </tr>\n",
        "    <tr>\n",
        "      <th>4</th>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
-       "      <td>ADN:C:903</td>\n",
+       "      <td>ADN:A:901</td>\n",
        "      <td>valid</td>\n",
        "      <td>Kd</td>\n",
        "      <td>=</td>\n",
@@ -385,7 +393,7 @@
        "      <td>...</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>17682</th>\n",
+       "      <th>25420</th>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
@@ -405,7 +413,7 @@
        "      <td>MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>17683</th>\n",
+       "      <th>25421</th>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
@@ -425,7 +433,7 @@
        "      <td>MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>17684</th>\n",
+       "      <th>25422</th>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
@@ -445,7 +453,7 @@
        "      <td>MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>17685</th>\n",
+       "      <th>25423</th>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
@@ -465,7 +473,7 @@
        "      <td>MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...</td>\n",
        "    </tr>\n",
        "    <tr>\n",
-       "      <th>17686</th>\n",
+       "      <th>25424</th>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
        "      <td>NaN</td>\n",
@@ -486,79 +494,79 @@
        "    </tr>\n",
        "  </tbody>\n",
        "</table>\n",
-       "<p>17687 rows × 17 columns</p>\n",
+       "<p>25425 rows × 17 columns</p>\n",
        "</div>"
       ],
       "text/plain": [
        "         0    1  pdb  ligand_name ligand_valid affinity_quantity  6  \\\n",
        "0      NaN  NaN  NaN    2PA:C:613        valid                Ki  =   \n",
        "1      NaN  NaN  NaN    HAE:C:800        valid                Ki  =   \n",
-       "2      NaN  NaN  NaN    ADN:A:901        valid                Kd  =   \n",
-       "3      NaN  NaN  NaN    ADN:B:902        valid                Kd  =   \n",
-       "4      NaN  NaN  NaN    ADN:C:903        valid                Kd  =   \n",
+       "2      NaN  NaN  NaN    43W:A:902        valid              ic50  =   \n",
+       "3      NaN  NaN  NaN    0CG:A:902        valid              ic50  =   \n",
+       "4      NaN  NaN  NaN    ADN:A:901        valid                Kd  =   \n",
        "...    ...  ...  ...          ...          ...               ... ..   \n",
-       "17682  NaN  NaN  NaN  MAN NAG:G:1        valid                Ka  =   \n",
-       "17683  NaN  NaN  NaN  MAN NAG:F:1        valid                Ka  =   \n",
-       "17684  NaN  NaN  NaN  NGA NAG:F:1        valid                Ka  =   \n",
-       "17685  NaN  NaN  NaN  NGA NAG:E:1        valid                Ka  =   \n",
-       "17686  NaN  NaN  NaN  NGA NAG:H:1        valid                Ka  =   \n",
+       "25420  NaN  NaN  NaN  MAN NAG:G:1        valid                Ka  =   \n",
+       "25421  NaN  NaN  NaN  MAN NAG:F:1        valid                Ka  =   \n",
+       "25422  NaN  NaN  NaN  NGA NAG:F:1        valid                Ka  =   \n",
+       "25423  NaN  NaN  NaN  NGA NAG:E:1        valid                Ka  =   \n",
+       "25424  NaN  NaN  NaN  NGA NAG:H:1        valid                Ka  =   \n",
        "\n",
        "       affinity_val affinity_unit  \\\n",
        "0              0.62            nM   \n",
        "1              2.60            uM   \n",
-       "2             15.00            uM   \n",
-       "3             15.00            uM   \n",
+       "2            580.00            nM   \n",
+       "3            770.00            nM   \n",
        "4             15.00            uM   \n",
        "...             ...           ...   \n",
-       "17682       7860.00          M^-1   \n",
-       "17683       7860.00          M^-1   \n",
-       "17684       5910.00          M^-1   \n",
-       "17685       5910.00          M^-1   \n",
-       "17686       5910.00          M^-1   \n",
+       "25420       7860.00          M^-1   \n",
+       "25421       7860.00          M^-1   \n",
+       "25422       5910.00          M^-1   \n",
+       "25423       5910.00          M^-1   \n",
+       "25424       5910.00          M^-1   \n",
        "\n",
        "                                                  smiles  10  is_sep  cum_sum  \\\n",
        "0                                             NP(=O)(N)O NaN   False        1   \n",
        "1                                               CC(=O)NO NaN   False        1   \n",
-       "2      c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3... NaN   False        5   \n",
-       "3      c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3... NaN   False        5   \n",
+       "2                               C#CCCOP(=O)(O)OP(=O)(O)O NaN   False        2   \n",
+       "3                                C#CCOP(=O)(O)OP(=O)(O)O NaN   False        2   \n",
        "4      c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3... NaN   False        5   \n",
        "...                                                  ...  ..     ...      ...   \n",
-       "17682                                                NaN NaN   False    10499   \n",
-       "17683                                                NaN NaN   False    10499   \n",
-       "17684                                                NaN NaN   False    10499   \n",
-       "17685                                                NaN NaN   False    10499   \n",
-       "17686                                                NaN NaN   False    10499   \n",
+       "25420                                                NaN NaN   False    10499   \n",
+       "25421                                                NaN NaN   False    10499   \n",
+       "25422                                                NaN NaN   False    10499   \n",
+       "25423                                                NaN NaN   False    10499   \n",
+       "25424                                                NaN NaN   False    10499   \n",
        "\n",
        "      pdb_ref  affinity_uM  name  \\\n",
        "0        6H8J     0.000620  6H8J   \n",
        "1        6H8J     2.600000  6H8J   \n",
-       "2        2GL0    15.000000  2GL0   \n",
-       "3        2GL0    15.000000  2GL0   \n",
+       "2        4S3F     0.580000  4S3F   \n",
+       "3        4S3F     0.770000  4S3F   \n",
        "4        2GL0    15.000000  2GL0   \n",
        "...       ...          ...   ...   \n",
-       "17682    2WDB   127.226463  2WDB   \n",
-       "17683    2WDB   127.226463  2WDB   \n",
-       "17684    2WDB   169.204738  2WDB   \n",
-       "17685    2WDB   169.204738  2WDB   \n",
-       "17686    2WDB   169.204738  2WDB   \n",
+       "25420    2WDB   127.226463  2WDB   \n",
+       "25421    2WDB   127.226463  2WDB   \n",
+       "25422    2WDB   169.204738  2WDB   \n",
+       "25423    2WDB   169.204738  2WDB   \n",
+       "25424    2WDB   169.204738  2WDB   \n",
        "\n",
        "                                                     seq  \n",
        "0      NYIVPGEYRVAEGEIEINAGREKTTIRVSNTGDRPIQVGSHIHFVE...  \n",
        "1      NYIVPGEYRVAEGEIEINAGREKTTIRVSNTGDRPIQVGSHIHFVE...  \n",
-       "2      MTDMSIKFELIDVPIPQGTNVIIGQAHFIKTVEDLYEALVTSVPGV...  \n",
-       "3      MTDMSIKFELIDVPIPQGTNVIIGQAHFIKTVEDLYEALVTSVPGV...  \n",
+       "2      MEGMRRPTPTVYVGRVPIGGAHPIAVQSMTNTPTRDVEATTAQVLE...  \n",
+       "3      MEGMRRPTPTVYVGRVPIGGAHPIAVQSMTNTPTRDVEATTAQVLE...  \n",
        "4      MTDMSIKFELIDVPIPQGTNVIIGQAHFIKTVEDLYEALVTSVPGV...  \n",
        "...                                                  ...  \n",
-       "17682  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...  \n",
-       "17683  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...  \n",
-       "17684  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...  \n",
-       "17685  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...  \n",
-       "17686  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...  \n",
+       "25420  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...  \n",
+       "25421  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...  \n",
+       "25422  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...  \n",
+       "25423  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...  \n",
+       "25424  MGSSHHHHHHSSGLVPRGSHMASNPSLIRSESWQVYEGNEANLLDG...  \n",
        "\n",
-       "[17687 rows x 17 columns]"
+       "[25425 rows x 17 columns]"
       ]
      },
-     "execution_count": 50,
+     "execution_count": 26,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -569,7 +577,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 51,
+   "execution_count": 27,
    "id": "bebc962b-10f7-478c-8e23-e2d3722e875c",
    "metadata": {},
    "outputs": [],

pdbbind.ipynb

@@ -10,7 +10,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 27,
    "id": "86476f6e-802a-463b-a1b0-2ae228bb92af",
    "metadata": {},
    "outputs": [],
@@ -20,38 +20,31 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 45,
    "id": "9b2be11c-f4bb-4107-af49-abd78052afcf",
    "metadata": {},
    "outputs": [],
    "source": [
-    "df = pd.read_table('../binding_datasets/pdbbind/data/plain-text-index/index/INDEX_general_PL_data.2019',skiprows=4,sep=r'\\s+',usecols=[0,4]).drop(0)\n",
-    "df = df.rename(columns={'#': 'name','release': 'affinity'})"
+    "df = pd.read_table('pdbbind/data/index/INDEX_general_PL_data.2020',skiprows=4,sep=r'\\s+',usecols=[0,4]).drop(0)\n",
+    "df = df.rename(columns={'#': 'name','release': 'affinity'})\n",
+    "df_refined = pd.read_table('pdbbind/data/index/INDEX_refined_data.2020',skiprows=4,sep=r'\\s+',usecols=[0,4]).drop(0)\n",
+    "df_refined = df_refined.rename(columns={'#': 'name','release': 'affinity'})\n",
+    "df = pd.concat([df,df_refined])"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
-   "id": "16e0fe44-96aa-4d3a-ae42-3609e895418b",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "from numericalunits import mL, nm"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 46,
    "id": "68983ab8-bf11-4ed6-ba06-f962dbdc077e",
    "metadata": {},
    "outputs": [],
    "source": [
-    "quantities = ['ki','kd','ka','k1/2','kb']"
+    "quantities = ['ki','kd','ka','k1/2','kb','ic50','ec50']"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 47,
    "id": "3acbca3c-9c0b-43a1-a45e-331bf153bcfa",
    "metadata": {},
    "outputs": [],
@@ -74,7 +67,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": 48,
    "id": "58e5748b-2cea-43ff-ab51-85a5021bd50b",
    "metadata": {},
    "outputs": [],
@@ -85,7 +78,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 49,
    "id": "d92f0004-68c1-4487-94b9-56b4fd598de4",
    "metadata": {},
    "outputs": [
@@ -95,13 +88,13 @@
        "<AxesSubplot:>"
       ]
      },
-     "execution_count": 12,
+     "execution_count": 49,
      "metadata": {},
      "output_type": "execute_result"
     },
     {
      "data": {
-      "image/png": "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\n",
+      "image/png": "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\n",
       "text/plain": [
        "<Figure size 432x288 with 1 Axes>"
       ]
@@ -118,7 +111,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 24,
+   "execution_count": 50,
    "id": "aa358835-55f3-4551-9217-e76a15de4fe8",
    "metadata": {},
    "outputs": [],
@@ -128,17 +121,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 25,
+   "execution_count": 51,
    "id": "d6dda488-f709-4fe7-b372-080042cf7c66",
    "metadata": {},
    "outputs": [],
    "source": [
-    "df_complex = pd.read_parquet('../binding_datasets/data/pdbbind_complex.parquet')"
+    "df_complex = pd.read_parquet('data/pdbbind_complex.parquet')"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 26,
+   "execution_count": 52,
    "id": "df7929e3-c7fd-4e1b-a165-92f8d53b9011",
    "metadata": {},
    "outputs": [],
@@ -148,7 +141,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 27,
+   "execution_count": 53,
    "id": "4d105c42-0d11-49db-9012-52fafc9cd299",
    "metadata": {},
    "outputs": [],
@@ -158,17 +151,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 28,
+   "execution_count": 54,
    "id": "2955b056-26dd-45fa-8d74-f17661253a9a",
    "metadata": {},
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "11099"
+       "24759"
       ]
      },
-     "execution_count": 28,
+     "execution_count": 54,
      "metadata": {},
      "output_type": "execute_result"
     }

pdbbind.py

@@ -19,7 +19,7 @@ def parse_complex(fn):
 if __name__ == '__main__':
     import glob
 
-    filenames = glob.glob('pdbbind/data/v2019-other-PL/*')
+    filenames = glob.glob('pdbbind/data/v2020-other-PL/*')
     filenames.extend(glob.glob('pdbbind/data/refined-set/*'))
     comm = MPI.COMM_WORLD
     with MPICommExecutor(comm, root=0) as executor:

pdbbind.slurm

@@ -1,7 +1,7 @@
 #!/bin/bash
 #SBATCH -J preprocess_pdbbind
 #SBATCH -p batch
-#SBATCH -A BIP214
+#SBATCH -A STF006
 #SBATCH -t 3:00:00
 #SBATCH -N 12
 #SBATCH --ntasks-per-node=8