Hi All, I'm writing something to convert a smi-file to an sd-file and add 2D coordinates using cdk 1.1.4. Everything works fine except for a known problem: you get single bonds for the aromatic ones. See also this discussion: http://www.nabble.com/-s%2B--and-aromaticity-detector-exception-td15084644.h tml#a15527328
So as suggested I added: > DeduceBondSystemTool dbst = new DeduceBondSystemTool(); > moltodo = dbst.fixAromaticBondOrders(moltodo); It does help for a lot of entries, not for all. However, this decreases the performance dramatically. I did notice the time out system in class so apparently the author anticipated bad performance. I also noticed it was better when you add a CDKaromaticiltycheck before but it still is unacceptable slow, any suggestions? Thanks, Peter ------------------------------------------------------ Specs Kluyverweg 6 2629 HT DELFT The Netherlands p +31 15 2518111 (office) p +31 15 2518139 (direct) f +31 15 2518181 peter.m...@specs.net www.specs.net ------------------------------------------------------ ------------------------------------------------------------------------------ This SF.net email is sponsored by: SourcForge Community SourceForge wants to tell your story. http://p.sf.net/sfu/sf-spreadtheword _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
