smirnoff_hack.py File Reference

Go to the source code of this file.

Namespaces
	src.smirnoff_hack

Functions
def	src.smirnoff_hack.oe_cached_find_smarts_matches (self, molecule, smarts, aromaticity_model='OEAroModel_MDL')
def	src.smirnoff_hack.rdk_cached_find_smarts_matches (self, molecule, smarts, aromaticity_model='OEAroModel_MDL')
def	src.smirnoff_hack.cached_validate (smirks, validate_valence_type=True, toolkit_registry=OpenEyeToolkitWrapper)
def	src.smirnoff_hack.oe_cached_assign_partial_charges (self, molecule, partial_charge_method=None, use_conformers=None, strict_n_conformers=False)
def	src.smirnoff_hack.at_cached_assign_partial_charges (self, molecule, partial_charge_method=None, use_conformers=None, strict_n_conformers=False)
def	src.smirnoff_hack.oe_cached_generate_conformers (self, molecule, n_conformers=1, rms_cutoff=None, clear_existing=True)
def	src.smirnoff_hack.rdk_cached_generate_conformers (self, molecule, n_conformers=1, rms_cutoff=None, clear_existing=True)

Variables
	src.smirnoff_hack.oe_original_find_smarts_matches = OpenEyeToolkitWrapper.find_smarts_matches
dictionary	src.smirnoff_hack.OE_TOOLKIT_CACHE_find_smarts_matches = {}
	src.smirnoff_hack.rdk_original_find_smarts_matches = RDKitToolkitWrapper.find_smarts_matches
dictionary	src.smirnoff_hack.RDK_TOOLKIT_CACHE_find_smarts_matches = {}
	src.smirnoff_hack.original_validate = ChemicalEnvironment.validate
dictionary	src.smirnoff_hack.TOOLKIT_CACHE_ChemicalEnvironment_validate = {}
	src.smirnoff_hack.oe_original_assign_partial_charges = OpenEyeToolkitWrapper.assign_partial_charges
dictionary	src.smirnoff_hack.OE_TOOLKIT_CACHE_assign_partial_charges = {}
	src.smirnoff_hack.at_original_assign_partial_charges = AmberToolsToolkitWrapper.assign_partial_charges
dictionary	src.smirnoff_hack.AT_TOOLKIT_CACHE_assign_partial_charges = {}
dictionary	src.smirnoff_hack.OE_TOOLKIT_CACHE_molecule_conformers = {}
	src.smirnoff_hack.oe_original_generate_conformers = OpenEyeToolkitWrapper.generate_conformers
dictionary	src.smirnoff_hack.RDK_TOOLKIT_CACHE_molecule_conformers = {}
	src.smirnoff_hack.rdk_original_generate_conformers = RDKitToolkitWrapper.generate_conformers