smina-docking-benchmark

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Random sampled 0 / 100 AND Docking failed

3

Hi, I am a doctoral student in China with a biomedical background. I have found your outstanding work in the drug screening work. I have encountered some problems in the...

xukm3

Docking score of Zinc Database

1

thanks for the work， and would you please help me the location or pathway to docking score with zinc database that you mentioned in the paper。

HeJunhong1107

Invalid SMILES string in dataset

2

Hi, thanks for the great code! I am trying to build my project on your work, using deep learning models to optimize docking scores. However, I am having troubles in...

sungsoo-ahn

how do you actually run it

6

what I can try is those notebook. but how can I actually run it? how do you run docking_baselines/scripts/generate_molecules.py? I looked at parameter, it is not clear what to put...

mycode-bit