qp.protonate.ligand_prop.compute_spin

qp.protonate.ligand_prop.compute_spin(path_ligand)

Compute extra spin contributions from radical ligands in an SDF file.

NO is treated as a doublet (spin = 1) and O2 (OXY) as a triplet (spin = 2). All other ligands are assumed to have zero extra spin.

Parameters:

path_ligand (str) – Path to the Protoss-generated ligand SDF file.

Returns:

Keyed by ligand ID string, values are extra spin integers.

Return type:

dict