Dear RDKitters,
when trying to reproduce the BRICS example from the mailing list:
http://www.mail-archive.com/[email protected]/msg00479.html
I end up in a different number of BRICS fragments (using 2012/9 release):
"
base = Chem.MolFromSmiles("n1cncnc1OCC(C1CC1)OC1CNC1")
catalog = BRICS.BRICSDecompose(base)
=>
set(['[15*]C1CC1', '[3*]O[3*]', '[14*]c1ncncn1', '[15*]C1CNC1',
'[4*]CC([4*])[8*]'])
"
whereas the given example on the mailing list gives:
set(['[3*]OCC(O[3*])C1CC1', '[4*]CC([4*])C1CC1', '[3*]Oc1ncncn1',
'[14*]c1ncncn1', '[3*]OCC([4*])C1CC1', '[3*]OC(C[4*])C1CC1',
'[3*]OC1CNC1', '[15*]C1CNC1'])
Does anyone have an idea if I did something wrong?
Cheers & Thanks,
Paul
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