| #-----Install packages to pull data from ORD----- | |
| #User should check which of these packages are already installed and run pip install for the missing ones. | |
| #pip install protobuf | |
| #git clone https://github.com/Open-Reaction-Database/ord-schema.git | |
| #cd ord-schema | |
| # Install the ord_schema package (ensure setuptools is upgraded) | |
| #pip install --upgrade setuptools | |
| #pip install . | |
| # Install protocol buffers compiler (for compiling .proto files if needed) | |
| #apt-get install -y protobuf-compiler | |
| #Install other packages if needed | |
| #pip install wget | |
| #pip install rdkit | |
| #pip install scikit-learn | |
| #pip install molvs | |
| #pip install tensorflow | |
| #pip install shap | |
| #-----Install packages for H2O AutoML----- | |
| #pip install xgboost | |
| #pip install -f http://h2o-release.s3.amazonaws.com/h2o/latest_stable_Py.html h2o | |
| import os | |
| import sys | |
| # Determine the path to ord_schema package | |
| package_path = os.path.abspath(os.path.join(os.path.dirname(__file__), '..', 'ord-schema')) | |
| # Add the package directory to sys.path | |
| if package_path not in sys.path: | |
| sys.path.insert(0, package_path) | |
| import ord_schema | |
| from ord_schema import message_helpers, validations | |
| from ord_schema.proto import dataset_pb2 | |
| import math | |
| import pandas as pd | |
| import numpy as np | |
| import tensorflow as tf | |
| import matplotlib.pyplot as plt | |
| import os | |
| import wget | |
| from rdkit.Chem import AllChem | |
| from sklearn import model_selection, metrics | |
| from glob import glob | |
| from rdkit import Chem | |
| from molvs import Standardizer | |