pdb_to_molfile Namespace Reference

Functions
def	dirup
def	main

Function Documentation

def pdb_to_molfile.dirup	(		path,
			n = 1
	)

def pdb_to_molfile.main

(

argv

)

Extracts ligand coordinates from Rosetta PDBs to (re-)generate .mol2 or .sdf files.
Requires an input .mol2 or .sdf file as a template, with the same atoms in the same order
as was used to generate the Rosetta parameter files.

References ObjexxFCL.len(), rosetta_py.io.mdl_molfile.pdb_pad_atom_name(), rosetta_py.io.mdl_molfile.read_mdl_sdf(), rosetta_py.io.mdl_molfile.read_tripos_mol2(), and rosetta_py.io.mdl_molfile.uniquify_atom_names().