Fingerprint to determine the presence of the functional grou

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

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