schrodinger.application.scaffold_enumeration.rdcml module

Basic CML reader: http://www.xml-cml.org/

schrodinger.application.scaffold_enumeration.rdcml.rdk_mol_from_cml_element(xml_molecule, prop_prefix='cml_')

Instantiates rdkit.Chem.Mol from the XML element.

Parameters:
  • xml_molecule (xml.etree.ElementTree.Element) – XML element that represents CML molecule.
  • prop_prefix (str) – Prefix to be added to the CML property names.
Returns:

RDKit molecule.

Return type:

rdkit.Chem.ROMol

class schrodinger.application.scaffold_enumeration.rdcml.CmlFileReader(filename, prop_prefix='cml_')

Bases: contextlib.AbstractContextManager

Does not need to be context manager (such need may arise in case we switch to a different XML parser).

__init__(filename, prop_prefix='cml_')

Initialize self. See help(type(self)) for accurate signature.