pdb_to_molfile Namespace Reference

Functions
def	dirup (path, n=1)
def	main (argv)

Function Documentation

dirup()

def pdb_to_molfile.dirup	(		path,
			n = 1
	)

main()

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(), and test_terpenes.upper.