Include either the outputs of quantum chemical calculations, or the ability to interface with quantum chemical packages (may or may not be in Python). This will require SMILES strings though (see: #3). Maybe add the ability to construct Z-matrices and/or input files for popular packages like GAMESS or GAUSSIAN?
Include either the outputs of quantum chemical calculations, or the ability to interface with quantum chemical packages (may or may not be in Python). This will require SMILES strings though (see: #3). Maybe add the ability to construct Z-matrices and/or input files for popular packages like GAMESS or GAUSSIAN?