- Install Requirements from requirements.txt
- Install Horton from https://github.com/theochem/horton
- newOut.py outputs files from your dataset (Example file included in data) as binmaps, dx, and xyz
- name.py creates the TESTMOL and TRAINFILE files needed for the model(Examples included)
- empty and ligmap are needed for the model and these files
- modelTan.prototxt is the current architecture of the network
- solvers included are the best working SGD and Adam based solvers
- Train & Test using caffe
- use printError.py to output actual Grids and predicted Grids and print max per voxel error