CDPL.Chem.ChEMBLStandardizer.ChangeFlags Class Reference

Bitwise-OR-combined flags reporting which standardization steps modified the input molecule. More...

Inheritance diagram for CDPL.Chem.ChEMBLStandardizer.ChangeFlags:

Static Public Attributes
int	NONE = 0
	No changes were applied.
int	EXCLUDED = 1
	The molecule matched a ChEMBL exclusion criterion and was not processed further.
int	EXPLICIT_HYDROGENS_REMOVED = 2
	Removable explicit hydrogen atoms were removed.
int	UNKNOWN_STEREO_STANDARDIZED = 4
	Atoms/bonds with unknown stereo descriptors were standardized.
int	BONDS_KEKULIZED = 8
	Aromatic bonds were kekulized to alternating single/double bonds.
int	STRUCTURE_NORMALIZED = 16
	Functional-group structure normalizations were applied.
int	CHARGES_REMOVED = 32
	Atom formal charges were removed where possible.
int	TARTRATE_STEREO_CLEARED = 64
	Defined stereo at tartrate-like substructures was cleared.
int	STRUCTURE_2D_CORRECTED = 128
	2D bond-angle artefacts were corrected.
int	ISOTOPE_INFO_CLEARED = 256
	Atom isotope information was cleared.
int	SALT_COMPONENTS_REMOVED = 512
	Salt components were removed (parent extraction only).
int	SOLVENT_COMPONENTS_REMOVED = 1024
	Common solvent components were removed (parent extraction only).
int	DUPLICATE_COMPONENTS_REMOVED = 2048
	Duplicate disconnected components were collapsed (parent extraction only).

Detailed Description

Bitwise-OR-combined flags reporting which standardization steps modified the input molecule.