Spaces:
Sleeping
Sleeping
Update app.py
Browse files
app.py
CHANGED
|
@@ -8,12 +8,10 @@ import re
|
|
| 8 |
import io
|
| 9 |
import gradio as gr
|
| 10 |
|
| 11 |
-
# إعداد العشوائية
|
| 12 |
torch.manual_seed(int(time.time()))
|
| 13 |
if torch.cuda.is_available():
|
| 14 |
torch.cuda.manual_seed_all(int(time.time()))
|
| 15 |
|
| 16 |
-
# تحميل نموذج ChemGPT
|
| 17 |
model_name = "ncfrey/ChemGPT-1.2B"
|
| 18 |
tokenizer = AutoTokenizer.from_pretrained(model_name)
|
| 19 |
model = AutoModelForCausalLM.from_pretrained(model_name)
|
|
@@ -57,8 +55,8 @@ def generate_multiple_valid_smiles(prompt, n=10, max_length=100):
|
|
| 57 |
|
| 58 |
def generate_drugs_from_pdb(pdb_file):
|
| 59 |
try:
|
| 60 |
-
|
| 61 |
-
|
| 62 |
pdb_io = io.StringIO(pdb_str)
|
| 63 |
load_pdb(pdb_io)
|
| 64 |
|
|
@@ -74,7 +72,6 @@ def generate_drugs_from_pdb(pdb_file):
|
|
| 74 |
except Exception as e:
|
| 75 |
return f"❌ خطأ: {str(e)}", ""
|
| 76 |
|
| 77 |
-
# واجهة Gradio
|
| 78 |
with gr.Blocks() as demo:
|
| 79 |
gr.Markdown("# 🧬 توليد مركبات دوائية من ملف PDB باستخدام ChemGPT")
|
| 80 |
with gr.Row():
|
|
|
|
| 8 |
import io
|
| 9 |
import gradio as gr
|
| 10 |
|
|
|
|
| 11 |
torch.manual_seed(int(time.time()))
|
| 12 |
if torch.cuda.is_available():
|
| 13 |
torch.cuda.manual_seed_all(int(time.time()))
|
| 14 |
|
|
|
|
| 15 |
model_name = "ncfrey/ChemGPT-1.2B"
|
| 16 |
tokenizer = AutoTokenizer.from_pretrained(model_name)
|
| 17 |
model = AutoModelForCausalLM.from_pretrained(model_name)
|
|
|
|
| 55 |
|
| 56 |
def generate_drugs_from_pdb(pdb_file):
|
| 57 |
try:
|
| 58 |
+
with open(pdb_file.name, 'r') as f:
|
| 59 |
+
pdb_str = f.read()
|
| 60 |
pdb_io = io.StringIO(pdb_str)
|
| 61 |
load_pdb(pdb_io)
|
| 62 |
|
|
|
|
| 72 |
except Exception as e:
|
| 73 |
return f"❌ خطأ: {str(e)}", ""
|
| 74 |
|
|
|
|
| 75 |
with gr.Blocks() as demo:
|
| 76 |
gr.Markdown("# 🧬 توليد مركبات دوائية من ملف PDB باستخدام ChemGPT")
|
| 77 |
with gr.Row():
|