The files for the ANI/EFP project DOI: https://doi.org/10.1021/acs.jctc.4c01052
Will use this readme as a tutorial for how to generate a dataset and then train a network
The first step is to go into the EXAMPLE folder. In this folder is a multi part workflow that will take a molecule from a gro or smi file and do the necessary calculations to generate a dataset
The programs needed are GROMACS, GAMESS, LibEFP, and QChem, Python(need rdkit and torchani/torch installed)
Here is where you can download LibEFP https://github.com/libefp2/libefp
Credit goes to Claudia Viquez Rojas, who developed most of the code for the data generation and training for this iteration
Each folder will have a README that will explain what to do and the associated code will be commented