Canonicalisation?

User f698d0529d

12-05-2005 17:14:25

Red Hat Enterprise Linux AS release 3 (Taroon)


Kernel 2.4.21-4.ELsmp on an i686





Oracle version 10.1.0





Apache Tomcat/4.1.30





JChem version: 3.0.11


JChem Streams version: 3.0.11








Hello. I am confused as to what degree of canonicalisation is required to make Jchem’s jc_equals and jc_contains functions work correctly (and for best performance). I am only using the Cartridge and plain tables.





Should the smiles in my table be canonicalised using a Jchem function? If so, how?





Should I be passing some canonicalisation parameter when I build the index? If so, how.





Should I canonicalise the input smiles in the query? If so, how.





My testing seems to indicate that Jchem will work without any canonicalisation, but I want to know for definite one way or the other.





Thanks for your advice.


Mark

ChemAxon aa7c50abf8

13-05-2005 09:18:51

JChem Cartridge does not rely on your structures being canonicalised. So you can index them as they are.





Peter