qp.protonate.ligand_prop

Calculate QM properties of the ligands

Usage

>>> protonate.compute_charge("path/to/OUT.sdf")
{"AAG_A331": 0, "SO4_A901": -2, "SO4_A325": -2,
"SO4_A903": -2, "AKG_A330": -2,  "GOL_A328": 0,
"GOL_A329": 0, "GOL_A900": 0, "GOL_A904": 0}

Functions

compute_charge	Compute the formal charge of each ligand from Protoss SDF output.
compute_spin	Compute extra spin contributions from radical ligands in an SDF file.