CDPL.Chem.DefaultMultiConfMoleculeInputProcessor Class Reference

Default Chem.MultiConfMoleculeInputProcessor implementation that detects multi-conformer input by comparing atom and bond properties (and optionally molecule names) between successive input molecules. More...

Inheritance diagram for CDPL.Chem.DefaultMultiConfMoleculeInputProcessor:

Public Member Functions
None	__init__ (bool comp_names=False, int atom_flags=14, int bond_flags=2)
	Constructs the processor with the given property-comparison configuration. More...
Public Member Functions inherited from CDPL.Chem.MultiConfMoleculeInputProcessor
None	__init__ ()
	Initializes the MultiConfMoleculeInputProcessor instance.
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
bool	init (MolecularGraph tgt_molgraph)
bool	isConformation (MolecularGraph tgt_molgraph, MolecularGraph conf_molgraph)
bool	addConformation (MolecularGraph tgt_molgraph, MolecularGraph conf_molgraph)

Static Public Attributes
int	DEF_ATOM_PROPERTY_FLAGS = 14
	Specifies the default set of atom properties considered when checking conformer compatibility.
int	DEF_BOND_PROPERTY_FLAGS = 2
	Specifies the default set of bond properties considered when checking conformer compatibility.

Additional Inherited Members
Properties inherited from CDPL.Chem.MultiConfMoleculeInputProcessor
	objectID = property(getObjectID)

Detailed Description

Default Chem.MultiConfMoleculeInputProcessor implementation that detects multi-conformer input by comparing atom and bond properties (and optionally molecule names) between successive input molecules.

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.DefaultMultiConfMoleculeInputProcessor.__init__	(	bool	comp_names = False,
		int	atom_flags = 14,
		int	bond_flags = 2
	)

Constructs the processor with the given property-comparison configuration.

Parameters

comp_names	If True, the molecule name property must agree between successive conformers.
atom_flags	The bitwise-OR combination of Chem.AtomPropertyFlag values that must agree atom-wise.
bond_flags	The bitwise-OR combination of Chem.BondPropertyFlag values that must agree bond-wise.