Calculating Properties while importing a compound

User 2f67f74af0

22-09-2008 19:45:11

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

ChemAxon e08c317633

23-09-2008 08:47:21

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





Zsolt

ChemAxon 9c0afc9aaf

23-09-2008 21:27:17

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