Fingerprint to determine the presence of the functional grou

User 55ffa2f197

18-12-2012 20:57:42

Hi, Is there a predefined fingerprint to determine the functional group existing in a molecule, say the presence of Cl, C(=O)[OH], S(=O)=O. This would be handy when we try to put molecules in its bucket. Not sure if this is the right forum for the question.


Thanks


Dong

ChemAxon 9c0afc9aaf

18-12-2012 23:53:38

Hi Dong,


 


Please see the following section on Structural Keys:


http://www.chemaxon.com/jchem/doc/dev/dbconcepts/index.html#structuralKeys


You just need to supply a list of structures to extend the fingerprints with.


Otherwise you can use the individual database colums with the Chemical Terms function "match" to get a more easily accesible boolean data.  


We also allow custom FP implementations via Molecular Descriptors, but it is only for similarity and the FP is generally stored in a BLOB. 


 It really depends on your goal what would be best for you.


Do you think either of this would be useful for you ? 


Do you need this in JCB, Cartridge, IJC, API  ... ?


Best regards,


Szilard