benstaf / chemgan-challenge Goto Github PK

Hello.

With regards to your "ChemGAN"
for drug discovery, I am having a hard time istalling
the libraries....

import model
import mol_metrics
import music_metrics
gen_dataloader import Gen_Data_loader
dis_dataloader import Dis_dataloader
text_classifier import TextCNN
rollout import ROLLOUT
target_lstm import TARGET_LSTM

trying to install them through pip command windows prompt
and from github doesn't work either.

Any ideas?? I am trying to run the file:
"train_ogan.py"

Is this the right one??
Can you please point me in the right direction??

Hi, I am trying to run the train_ogan, but getting the following. Any suggestions on getting over with it? Thanks!

Traceback (most recent call last):

File "", line 1, in
runfile('C:/Users/AAA/Documents/Deep learning/GAN/ChemGAN-challenge-master/model/train_ogan.py', wdir='C:/Users/AAA/Documents/Deep learning/GAN/ChemGAN-challenge-master/model')

File "C:\ProgramData\Anaconda3\lib\site-packages\spyder\utils\site\sitecustomize.py", line 710, in runfile
execfile(filename, namespace)

File "C:\ProgramData\Anaconda3\lib\site-packages\spyder\utils\site\sitecustomize.py", line 101, in execfile
exec(compile(f.read(), filename, 'exec'), namespace)

File "C:/Users/AAA/Documents/Deep learning/GAN/ChemGAN-challenge-master/model/train_ogan.py", line 379, in
return

File "C:/Users/AAA/Documents/Deep learning/GAN/ChemGAN-challenge-master/model/train_ogan.py", line 309, in main
print('\t* LOAD_PRETRAIN was set to false.')

File "C:/Users/AAA/Documents/Deep learning/GAN/ChemGAN-challenge-master/model/train_ogan.py", line 193, in pretrain
mm.compute_results(samples, train_samples, ord_dict, results)

File "C:\Users\AAA\Documents\Deep learning\GAN\ChemGAN-challenge-master\model\mol_metrics.py", line 176, in compute_results
results[objective] = np.mean(func(verified_samples, train_data))

File "C:\Users\AAA\Documents\Deep learning\GAN\ChemGAN-challenge-master\model\mol_metrics.py", line 292, in batch_solubility
vals = [logP(s, train_smiles) if verify_sequence(s) else 0 for s in smiles]

File "C:\Users\AAA\Documents\Deep learning\GAN\ChemGAN-challenge-master\model\mol_metrics.py", line 292, in
vals = [logP(s, train_smiles) if verify_sequence(s) else 0 for s in smiles]

File "C:\Users\AAA\Documents\Deep learning\GAN\ChemGAN-challenge-master\model\mol_metrics.py", line 299, in logP
logp = Crippen.MolLogP(Chem.MolFromSmiles(smile))

File "C:\ProgramData\Anaconda3\lib\site-packages\rdkit\Chem\Crippen.py", line 170, in
MolLogP = lambda *x, **y: rdMolDescriptors.CalcCrippenDescriptors(*x, **y)[0]

ValueError: Sanitization error: Explicit valence for atom # 3 O, 3, is greater than permitted

Where is the main program for "Drug discovery" with GAN??

So which dataset did you use to train the GAN and which did you use for the noise for the generator??