Simon, On Fri, Sep 30, 2011 at 1:11 PM, Simon Saubern <[email protected]> wrote: > So the 2.0.0.1088 nodes now generate 636 matches and only 2 false positives: >
Now that's progress! :-) > WEHI-0054407 S=C1N(C(=C(C2=C1CN(C(C2)(C)C)C)C#N)N)C > [#6](-[#1])(-[#1])-[#7]([#6]:[#6])~[#6][#6]=,:[#6]-[#6]~[#6][#7] > dyes5A(27) > WEHI-0063070 N1C(=NC=C(C1=O)C)NN=Cc2ccc(cc2)N(C)C > [#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])=[#7]-[#7]-[$([#6](=[#8])-[#6](-[#1])(-[#1])-[#16]-[#6]:[#7]),$([#6](=[#8])-[#6](-[#1])(-[#1])-[!#1]:[!#1]:[#7]),$([#6](=[#8])-[#6]:[#6]-[#8]-[#1]),$([#6]:[#7]),$([#6](-[#1])(-[#1])-[#6](-[#1])-[#8]-[#1])])-[#1])-[#1] > hzone_anil_di_alk(35) I don't think that either of those are false positives; it looks like there should be a match for each. I guess the differences you see between cheminformatics systems have to do with aromaticity definitions. -greg ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2dcopy2 _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
