User 18396094a5
03-12-2008 09:40:04
Hi,
How to get the IUPAC names, molecular formular, MW. for the reactants and product in a reaction from a database? What license is required to perform such function? Besides, I would like to use jsp or PHP to write the script for this.
Thank you very much!
Best regards,
Xu
ChemAxon e274e1bada
04-12-2008 12:16:49
ChemAxon 9c0afc9aaf
04-12-2008 20:44:09
Hi,
You need "IUPAC Naming Plugin" license to be able to calculate the IUPAC name.
If IUPAC name calculation is applied to a reaction you will get the names of all the fragments as a list, but from that list it's not clear which fragment was a reactant or product.
Also mass and formula are not applicable (not meaningful) to reactions, only to the individual molecules.
So you might want to generate the values individually for these structures, this might require some programming.
You can crtate a molecule from a string (mol, SDF, SMILES, etc) with MolImporter.
In case of reaction the returned object is an RxnMolecule. It has methdos like getReactantCount, getProductCount, getReactant(index) so you can get everything piece by piece.
To generate a name from a Molecule, you can simply use Molecule.toFormat("name").
http://www.chemaxon.com/jchem/doc/api/chemaxon/formats/MolImporter.html
http://www.chemaxon.com/jchem/doc/api/chemaxon/struc/RxnMolecule.html
http://www.chemaxon.com/jchem/doc/api/chemaxon/struc/Molecule.html#toFormat(java.lang.String)
If not a problem for other reasons, I definitely recommend JSP instead of PHP. From JSP you can conveniently access any part of our Java API, and the direct Java integration is also the most efficient.
Best regards,
Szilard