一、基于scaffold的分子生成模型
1、Paper "3D-SMGE:A Pipeline for Molecules Generate and Evaluate based on Scaffolds"
conda activate autogrow
下载模型然后放在主文件夹:
https://drive.google.com/file/d/14c65EiA8gWlGhIxEyHtlp-NL68qDqN7P/view?usp=drive_link
基于SMIELS + scaffold的分子生成
python SMG_3D.py generate 3D_SMG ./model/ 100 --scaffold 'CC(C1=CC=C(OC)C(OC)=C1)=O' --genMode mode1 --inputFormat smiles --chunk_size 100 --cuda --max_length 60 --file_name scaffold
ADMET Predicition
Firstly, you are supposed to move the generated molecules agg_smi.smi
to the ./data
folder.
python ./property_Pred/ADMET/general_admet/admet-pred.py --smi_path ../data/agg_smi.smi --csv_path ../data/smi