Cheng Fang

Generate new molecules with MCTS and/or RNN model

3

Hi Xiufeng, Nice paper published! I went through your paper and your codes, and found somewhere that me a little bit confused. i.e how to generate molecules in your model?...

Failure with mmpdb fragment for some specific smiles

7

Hi all, I am using mmpdb fragment to parse a subset of SureChembl database, and then I found the mmpdb fragment will fail for some specific smiles. I wonder if...

Hi authors, First of all, it has been a great work on using the MMP-DB as a powerful generator. I have a question around how to generate the MMP_database that...

Hi all, I recently found some unexpected outcomes when using "mmpdb transform" with or without the property flag. The mmpdb database was generated using ChEMBL database with calculated LogP as...

How to generate new molecules using ORGANIC and/ ORGAN?

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Hi authors, Thank you for your impressive paper and kind release of the codes. I am inspired by the ORGAN and ORGANIC work, and would like to play with that...

Errors with vae_utils.py

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Dear friends, I tried to implemented the codes for input smiles. It worked well for some given molecules. However, I also came across some problems I could NOT figure out....

How to implement SA_score calculation?

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Hi Connor, I checked your paper, and the SI table, where you compared the SCScore and SA_score for a library of SMILES-format molecules. I would like to compare those two...

Errors of generating SCScore for a given molecules

4

Dear Connor, This is Cheng. I was using scscore python codes to evaluate the synthetic complexity for the molecules of my interest. However, when I implemented standalone_model_numpy.py, some errors pop...

Hi all, I was following the instruction and tried to run the "UPGMA_classification-rdkit.ipynb". But I ran into a Type Error as shown below:  Here is my package version: RDKit...