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.
Available Checkers¶
| Checker | Action Strings |
|---|---|
| Abbreviated group | abbrevgroup |
| Absent Chiral Flag | absentchiralflag |
| Absolute Stereo Configuration | absolutestereoconfiguration |
| Alias | alias |
| Aromaticity error | aromaticity, aromaticityerror |
| Atom map | atommap |
| Atom Query Property | atomqueryproperty |
| Atom value | atomvalue |
| Atropisomer | atropisomer |
| Attached data | attacheddata |
| Bond angle | bondangle |
| Bond length | bondlength |
| Bond Topology | bondtopology |
| Brackets | brackets |
| Chiral flag | chiralflag |
| Chiral flag error | chiralflagerror |
| Circular R-group Reference | circularrgroupreference |
| Coordination system error | coordsystem |
| Covalent counter ion | covalentcounterion |
| Crossed double bond | crosseddoublebond |
| Double Bond Stereo Error | doublebondstereoerror |
| Empty structure | empty |
| Explicit hydrogen | explicitH |
| EZ Double Bond | ezdoublebond |
| Incorrect Tetrahedral Stereo | incorrecttetrahedralstereo |
| Isotope | isotope |
| Metallocene | metallocene |
| Missing atom map | missingatommap |
| Missing R-group | missingrgroup |
| Molecule charge | moleculecharge |
| Multicenter | multicenter |
| Multicomponent | multicomponent |
| Multiple Stereocenter | multiplestereocenter |
| Non-standard Wedge Scheme | nonstandardwedgescheme |
| Non-stereo Wedge Bond | nonstereowedgebond |
| OCR error | OCR |
| Overlapping atoms | overlappingatoms |
| Overlapping bonds | overlappingbonds |
| Pseudo | pseudoatom |
| Query atom | queryatom |
| Query bond | querybond |
| Racemate | racemate |
| Radical | radical |
| Rare element | rareelement |
| Reacting Center Bond Mark | reactingcenterbondmark |
| Reaction map error | reactionmap,reactionmaperror |
| Relative Stereo | relativestereo |
| Ring strain error | ringstrainerror |
| R-atom | ratom |
| R-group Attachment Error | rgroupattachmenterror |
| Solvent | solvent |
| Star atom | staratom |
| Stereo-Care Box | stereocarebox |
| Stereo Inversion Retention Mark | stereoinversionretentionmark |
| Straight Double Bond | straightdoublebond |
| 3 dimension | 3d |
| Unbalanced Reaction | unbalancedreaction |
| Unused R-group | unusedrgroup |
| Valence error | valence,valenceerror |
| Valence Property | valenceproperty |
| Wedge error | wedge,wedgeerror |
| Wiggly bond | wigglybond |
| Wiggly double bond | wigglydoublebond |
For information regarding the Structure Checker, see Structure Checker.