finding relevant reactions

User 8710c16ea0

19-05-2010 13:49:23

I have an application which finds what reactions are associated to a given smiles string. I have a list of possible transformations/reactions and in Daylight i would use the dt_transform function to find which are relevant however i do not know how to do this in chemaxon so was hoping someone could help please

ChemAxon bd13b5bd77

19-05-2010 14:31:08


Hi Zsolt,


could you please help Phil to find the best matches from the reacion alternatives?


Viktor


ChemAxon e08c317633

21-05-2010 08:11:01

Standardizer can be used to perform transformations on molecules. See some examples here: http://www.chemaxon.com/jchem/doc/user/Standardizer_files/examples/Examples.html#custom. If the transform is not relevant for the input molecule (it can came from a SMILES string), then the unmodified input molecule will be returned as result. If the transform is relevant, then the input molecule will be transformed, and the result will be returned.


Example (converting oxo-enol tautomers with Standardizer command line application):


$ standardize -c "[H:4][O:3][C:1]=[C:2]>>[H:4][C:2][C:1]=[O:3]" "CC\C=C(\C)O"
CCCC(C)=O

$ standardize -c "[H:4][O:3][C:1]=[C:2]>>[H:4][C:2][C:1]=[O:3]" "CCCCCO"
CCCCCO

The transformation converts enols to oxo tautomers, but it does not transform - for example - alcohols.


Standardizer Java API can return information about which transformations were performed on a molecule.


Phil, is this what you need? If not, then could you post some examples?


Zsolt