Electron-Density

Undergraduate Research Project

Requirements

• Install Requirements from requirements.txt
• Install Horton from https://github.com/theochem/horton

File Structure

• 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