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Structure Checker is a chemical validation tool detecting and fixing common structural errors or special features that can be potential sources of problems. Structure Checker works with predefined checking elements and it is possible to choose which ones should be considered when runs a check.

 

JCCheck

This function gives a text type warning about the specified structural error.

JCCheckStructure

This function gives a structure type warning about the specified structural error.

JCFixStructure

This function offers a fixed structure.

JCHasValenceError

Returns TRUE if any atom in the molecule has valence error, FALSE otherwise.

JCIsValid

This function shows if the original structure is valid or not.

Parameters:

Molecule: The input molecule to be checked.

ActionString: The action to perform on the input molecule.

 

Available Checkers

abbreviated group, alias, aromaticity error, atom map, atom value, attached data, bond angle, bond length, chiral flag error, coordination system error, covalent counter ion, crossed double bond, empty structure, explicit hydrogen, explicit lone pairs, isotope, metallocene, missing atom map, molecule charge, multicenter, multicomponent, OCR error, overlapping atoms, overlapping bonds, pseudo, query atom, query bond, radical, rare element, reaction map error, ring strain error, solvent, star atom, 3 dimension, valence error, wedge error, wiggly double bond

 

Action Strings

abbrevgroup, alias, aromaticity, atommap, atomvalue, attacheddata, bondangle, bondlength, chiralflag, coordsystem, covalentcounterion, crosseddoublebond, emptystructure, explicitH, explicitlonepairs, isotope, metallocene, missingatommap, moleculecharge, multicenter, multicomponent, OCR, overlappingatoms, overlappingbonds, pseudo, queryatom, querybond, radical, rareelement, reactionmap, ringstrain, solvent, staratom, 3dimension, valence, wedge, wigglydoublebond

 

Examples:

Cells.StructureChecker.1

 

 

Detailed information about the Structure Checker can be found via this link:

http://www.chemaxon.com/marvin/help/structurechecker/checkerlist.html#abbrevgroup

 


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