If obabel does it, it always does it better: C:\Users\noel>obabel -:"C1=CC=CC=C1 single-double" -:"c1ccccc1 aro" -:c1ccccc1N -s c1ccccc1 -osmi c1ccccc1 single-double c1ccccc1 aro c1ccccc1N 3 molecules converted
I'm in favour of replacing all obgrep, etc. with symlinks to obabel. - Noel On 8 August 2013 08:38, Pascal Muller <pascal.jm.mul...@gmail.com> wrote: > Hi all, > > > With file.smi being > C1=CC=CC=C1 single-double > c1ccccc1 aro > c1ccccc1N > > obgrep C1=CC=CC=C1 file.smi > gives no output. But in my opinion, all 3 molecules should be matched. > I'm pretty sure this problem was already discussed, but I found only this > post > http://forums.openbabel.org/Fw-Re-substructure-search-problem-td4655860.html > These problems may be related? > > And the output of > obgrep c1ccccc1 file.smi > is: > c1ccccc1 single-double > c1ccccc1 aro > c1ccccc1N aro > > It's fine, apart the 3rd compound name (there should be no compound name). > In my tests, a no-name compound has the name of the preceding molecule (this > preceding molecule being matched or not). > > Regards, > Pascal > > ------------------------------------------------------------------------------ > Get 100% visibility into Java/.NET code with AppDynamics Lite! > It's a free troubleshooting tool designed for production. > Get down to code-level detail for bottlenecks, with <2% overhead. > Download for free and get started troubleshooting in minutes. > http://pubads.g.doubleclick.net/gampad/clk?id=48897031&iu=/4140/ostg.clktrk > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Get 100% visibility into Java/.NET code with AppDynamics Lite! It's a free troubleshooting tool designed for production. Get down to code-level detail for bottlenecks, with <2% overhead. Download for free and get started troubleshooting in minutes. http://pubads.g.doubleclick.net/gampad/clk?id=48897031&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
