Hi there RDKitters, Long time no type (I like to think I got used to RDKit now - even if that removeHs thread took me by surprise).
Anyway enough of the blabber. I am using the feature definition file in RDKit and was wondering why the order of the rules in the file makes a difference. So AtomType NAcceptor C[N;H0]=C AtomType NAcceptor [N&v3;H0;$(Nc)] Gives different results than AtomType NAcceptor [N&v3;H0;$(Nc)] AtomType NAcceptor C[N;H0]=C These are different rules affecting different chemotypes... why does the above find the CN=C acceptor feature and the below does not? Thanks, - Jean-Paul Ebejer Early Stage Researcher ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
