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:
http://www.chemaxon.com/jchem/doc/guide/screen/index.html#custom.
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 :-)
Regards,
Miklos