Structure Checker in JChem for Excel¶

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.

The parameters are as follows:

Molecule: The input molecule to be checked.

ActionString: The action to perform on the input molecule.

Available Checkers¶

Checker	Action Strings
Abbreviated group	`abbrevgroup`
Alias	`alias`
Aromaticity error	`aromaticity`
Atom map	`atommap`
Atom value	`atomvalue`
Attached data	`attacheddata`
Bond angle	`bondangle`
Bond length	`bondlength`
Chiral flag error	`chiralflag`
Coordination system error	`coordsystem`
Covalent counter ion	`covalentcounterion`
Crossed double bond	`crosseddoublebond`
Empty structure	`emptystructure`
Explicit hydrogen	`explicitH`
Explicit lone pairs	`explicitlonepairs`
Isotope	`isotope`
Metallocene	`metallocene`
Missing atom map	`missingatommap`
Molecule charge	`moleculecharge`
Multicenter	`multicenter`
Multicomponent	`multicomponent`
OCR error	`OCR`
Overlapping atoms	`overlappingatoms`
Overlapping bonds	`overlappingbonds`
Pseudo	`pseudo`
Query atom	`queryatom`
Query bond	`querybond`
Radical	`radical`
Rare element	`rareelement`
Reaction map error	`reactionmap`
Ring strain error	`ringstrain`
Solvent	`solvent`
Star atom	`staratom`
3 dimension	`3dimension`
Valence error	`valence`
Wedge error	`wedge`
Wiggly double bond	`wigglydoublebond`

For information regarding the Structure Checker, see Structure Checker.