chemaxon.structurechecker.structurechecker

StructureCheckerResult

Attributes

description : str Description of the found error checker_name : str name of the checker reporting the error colored_mol : Molecule colored molecule showing the errors, None if returnColoredHit is False atom_indexes : list list of atom indexes with errors bond_indexes : list list of bond indexes with errors

StuctureCheckerBatchResult

Attributes

results: list of StructureCheckerResults aggregated_colored_mol: colored molecule showing all errors as union, None if returnedColoredHit is False or no errors found.

StructureFixerResult

Attributes

fixed_mol: Molecule, fixed molecule or the original if fix was not successful is_fix_successful: boolean, whether the fixing was successful.

Creates a structurechecker object.

More info about structure checkers: https://docs.chemaxon.com/display/docs/structure-checker_index

Parameters:

config: Configuration parameter in any of the following formats:
     - xml string
     - action string
     - list of action strings
     - file object of the configuration file.

Example:

structurechecker = StructureChecker("aromaticityerror:type=basic")

structurechecker = StructureChecker(["wedgeerror", "valenceerror"])

with open("config.xml") as f: structurechecker = StructureChecker(f)