[Joelib-devel] Re: SMARTS and aromaticity - part 2

[Joerg K. W. <we...@in...>]

Hi Boryeu,

i can speak only for JOELib:

1.1. Download latest source code release
1.2. Replace joelib/data/JOEAromaticTyper by the file given at
http://sourceforge.net/tracker/index.php?func=detail&aid=823931&group_id=39708&atid=425969
1.3. compile complete project with:
      joelib> sh build.sh compile  (works without ant installation)
      OR
      joelib/ant> ant compile    (ant must be installed)

2.1. get complete new CVS version (recommended, to avoid side effects):
Follow instruction at:
http://sourceforge.net/cvs/?group_id=39708
Use:
cvs -d:pserver:ano...@cv...:/cvsroot/joelib co joelib
2.2. compile complete project with:
      joelib> sh build.sh compile  (works without ant installation)
      OR
      joelib/ant> ant compile    (ant must be installed)

For OpenBabel you should add the extended root atom picking to the 
aromatic typer, which is not too difficult.

Regards, Joerg