Structure Fingerprint Similarity

User fdee5ee126

03-07-2007 10:29:48

Dear Community

i wonder if anyone has yet implemented the calculation of Structural fingerprints such as MACCS Keys in Instant Jchem?

As i am no Java prognammer, I can't really tell, but there should be Fingerprint classes in CDK that just have to be used.

Cheers Markus

ChemAxon efa1591b5a

06-07-2007 07:39:34

Dear Markus,

it appears that nobody in the ChemAxon/IJC community is aware of such implementation...

ChemAxon has a sample MACCS implementation which is partial:

In order to complete it one really has to code Java... If this is done, then the keys are accessible from ChemAxon's Screen package - which, however, is not yet integrated in IJC.

In the future all ChemAxon descriptors will be integrated in IJC and support for third party fingerprints/keys will also be provided.

If you come across an open source MACCS implementation (regardless of programming language) please let us and the community know: it could help us clarify some rather obscured MACCS key definitions like for instance key 140: "O > 3 and other rare properties". This definition makes me :-)