Cheng Fang

icon location Scientist in Computational Chemistry, Cheminformatics, Drug Discovery.

Results 5 comments of Cheng Fang

Generate new molecules with MCTS and/or RNN model

@yangxiufengsia Hi Xiufeng, Thank you for your kind response. That makes more sense to me. I will try to play around with your model to see more functionality with that....

Failure with mmpdb fragment for some specific smiles

Hi Christian, Thank you so much for looking into this issue. I agree that it might have something to do with the complicated ring system. Thanks, Cheng

How to implement SA_score calculation?

@connorcoley Hi Connor, appreciated much for your pretty helpful response. It works well on my end now! Thanks! Cheng

Errors of generating SCScore for a given molecules

Hi Connor, I think you are probably correct. I am using RDKit v2015.09.01 via "conda install -c omnia rdkit" command on my mac. I run your codes, and had the...

Errors of generating SCScore for a given molecules

@connorcoley Hi Connor, thank you much for your reply. I have found out one solution that allows me to update to RDKit 2017 version with downgraded Conda version (i.e python...