tamshun / large-scale_acprediction Goto Github PK
View Code? Open in Web Editor NEWThis repository stores data and scripts used in Large-Scale Prediction of Activity Cliffs Using Machine and Deep Learning Methods of Increasing Complexity.
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Some missing files?
Hello! I very much enjoyed the paper, and was hoping to reproduce some of the work you showed there. However, several of the scripts here require a file called axv.tsv, which I assume has to do with the scaffold separation for the Non-Dataleakage cases. Could you please provide this file or provide code to generate it?
Not clear how ECFP dataset was generated
It is not fully clear how the tables in the ECFP dataset were created. How did you generate the numbers in the core, sub1, sub2, and overlap columns in the Dataset/ECFP tsv files? Would it be possible to provide a script for doing this?
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