MANIFEST

labute.sdf - original datafile of small moelcules and hydration free energies from Paul Labute
format.py - script to convert nonstandard SDF file to OpenEye OEB file (from Kim Branson)
labute_3D_charged.oeb - OpenEye binary file (OEB) containing Labute small molecules with 3D structures, AM1-BCC charges, and hydration free energies
compute-gbvi-energies.py - script to compute MMFF or AM1-BCC GBVI hydration energies for molecules in labute_3D_charged.oeb