LICENSE
MANIFEST.in
README.org
requirements.in
setup.py
src/LogpPredictor.py
src/classicalgsg/__init__.py
src/classicalgsg/classicalgsg.py
src/classicalgsg.egg-info/PKG-INFO
src/classicalgsg.egg-info/SOURCES.txt
src/classicalgsg.egg-info/dependency_links.txt
src/classicalgsg.egg-info/requires.txt
src/classicalgsg.egg-info/top_level.txt
src/classicalgsg/atomic_attr/__init__.py
src/classicalgsg/atomic_attr/molecularff.py
src/classicalgsg/atomic_attr/openchem.py
src/classicalgsg/atomic_attr/utils.py
src/classicalgsg/atomic_attr/forcefields_params/cgenff_AC36.dat
src/classicalgsg/atomic_attr/forcefields_params/gaff.dat
src/classicalgsg/atomic_attr/forcefields_params/gaff2.dat
src/classicalgsg/atomic_attr/forcefields_params/gaff2_lj.dat
src/classicalgsg/atomic_attr/forcefields_params/gaff_AC31.dat
src/classicalgsg/atomic_attr/forcefields_params/par_all36_cgenff.prm
src/classicalgsg/formats/cgenff_mol2str.sh
src/classicalgsg/formats/copy_failed.py
src/classicalgsg/formats/draw.py
src/classicalgsg/formats/gaff_pdb2mol.sh
src/classicalgsg/formats/mol2pdb_rdkit.py
src/classicalgsg/formats/ms_convert_smiles.sh
src/classicalgsg/formats/ms_mol2pdb.sh
src/classicalgsg/formats/openbabel_utils.py
src/classicalgsg/formats/processSDF.py
src/classicalgsg/formats/process_sd.py
src/classicalgsg/formats/rdkit_utils.py
src/classicalgsg/formats/schrodinger_mol2pdb.sh
src/classicalgsg/molreps_models/__init__.py
src/classicalgsg/molreps_models/gsg.py
src/classicalgsg/molreps_models/utils.py
src/classicalgsg/nn_models/__init__.py
src/classicalgsg/nn_models/dataloader.py
src/classicalgsg/nn_models/datasetbuilder.py
src/classicalgsg/nn_models/evalmetrics.py
src/classicalgsg/nn_models/graphdataset.py
src/classicalgsg/nn_models/models.py
src/classicalgsg/nn_models/reporter.py
src/classicalgsg/nn_models/test.py
src/classicalgsg/pretrained_models/model_4_zfs.pt
src/classicalgsg/pretrained_models/std_scaler.sav