PARP1_inhibitor_optimizer

This is a model find optimized PARP1 inhibitor based on ORGANIC and GUI from Bin Zhang's GAN_Medcine

Environment

* python 3.7.10
* CUDA 9.X
* TensorFlow 1.2
* RDKit

Name		Name	Last commit message	Last commit date
Latest commit History 5 Commits
.idea		.idea
.vscode		.vscode
ORGANIC		ORGANIC
Ui_Window		Ui_Window
__pycache__		__pycache__
img		img
setting		setting
tensorflow_learn		tensorflow_learn
.gitattributes		.gitattributes
ADME_spyder.py		ADME_spyder.py
LICENSE		LICENSE
Main.py		Main.py
QEDtest.py		QEDtest.py
README.md		README.md
SAscoretest.py		SAscoretest.py
SMILES_ds.py		SMILES_ds.py
decoys.smi		decoys.smi
sars.smi		sars.smi
sars_enumeration.smi		sars_enumeration.smi
scaffold.py		scaffold.py
smiles_to_sdf.py		smiles_to_sdf.py
test.sdf		test.sdf