Rosetta  2021.16
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pdb_to_molfile Namespace Reference


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(), and utility.upper().