Calculating Properties while importing a compound

Hi,


Is it possible to calculate and import into Database the compound properties while importing the compound. If so, how can I get that done.


I'm mainly interested to calculate the following properties:


lowestenergyconformer


aliphaticatomcount


aliphaticringcount


chiralcentercount


fusedaromaticringcount


fusedaliphaticringcount


wateraccessiblesurfacearea


canonicaltautomer


hbda


logP


pka





Regards





Saif

The topic was moved to the "Structure search and chemical database" forum, my colleagues will answer you soon.





Zsolt

Hi,





Chemical Terms columns might be what you need.





You can assign calculations to extra columns, and they will be automatically updated during import / insert / update.





They will also be recalculated whenever the table is "regenerated" (e.g. at version updates) so will take advantage if some calculations improve over time.





Please see:





http://www.chemaxon.com/jchem/doc/guide/dbconcepts/index.html#calculatedcolumns





Please follow the links from there on how to specify in jcman, Instant JChem, etc.





If you do not want the values to ever change:





An other solution is to use "cxcalc" from command-line to calculate the values as SDF data tags, then import the fix values into the database (they will not be updated later).





http://www.chemaxon.com/marvin/help/applications/calc.html





"evaluate" is similar to cxcalc, but can handle arbitrary Chemical Terms expressions:





http://www.chemaxon.com/marvin/help/chemicalterms/Evaluator.html








Best regards,





Szilard