ligand_scoring_base.py File Reference

Go to the source code of this file.

Data Structures
class	LigandScorer
class	NoSymmetryError
class	NoIsomorphicSymmetryError
class	TooManySymmetriesError
class	DisconnectedGraphError

Namespaces
	ost.mol.alg.ligand_scoring_base

Functions
def	CleanHydrogens (ent, clib)
def	MMCIFPrep (mmcif_path, biounit=None, extract_nonpoly=False, fault_tolerant=False)
def	PDBPrep (pdb_path, fault_tolerant=False)
def	ComputeSymmetries (model_ligand, target_ligand, substructure_match=False, by_atom_index=False, return_symmetries=True, max_symmetries=1e6, model_graph=None, target_graph=None)