Need help in developing a Chemistry Development Kit ..

 

You guys heard about CDK(chemistry development kit) ? How can i convert a SMIL structure (e.g C=C(C=0) ) into fingerprinter structure ( the output is in binary e.g. 0101110 ) ?  I got a project then require me to convert a certain SMILE structure given by my lecturer into Fingerprint using fingerprinter. Then also convert the data base of MOL2 ( where all other chemical structure can be found ) into Fingerprint also using fingerprinter. After all this is done compare see whether there are any similarity fingerprint with the database. Can anyone help me ?

The screenshot i pasted does structure A and B belong to the same SMILE structure ?

Hi,

Sure, we did. Though it's not our product and we do not provide support for it.

Are you ready to move form CDK to ChemAxon? Then we can give you support to assist your work including conversion form SMILES to other formats, as well as fingerprint generation etc.

Regarding your question, structure A and B are two different structures, thus they have two different SMILES representations. This is why their fingerprints also differ.

 

BR

Miklos