ConvPred

<br> The "<strong>Codes.zip</strong>" contains python scripts for training sigma-profiles-based and ECFP4-based models and script for generating ECFP4 dict. <br> The "<strong>Models.zip</strong>" contains trained sigma-profiles-based and ECFP4-based models using the scripts mentioned above. <br> The "<strong>Data.zip"</strong> constains reactions used for training and their sigma-profiles descriptor generated by MOPAC. <br> The "<strong>VRF(sigma).7z</strong>" contains the python script used to generate certain VRF(sigma) for chemical reactions. <br> The "<strong>Scripts for extracting reactions and templates.7z</strong>" contains the python scripts used to extract certain types of reactions and templates from the USPTO 1976-2016 database.