[Open Babel] SMILES & SMARTS
Hello everybody, I am currently trying to generate SMARTS Patterns from an 'mol' or 'sdf' file using pybel. So far I haven't been able to succeed. Is it possible to convert Canonical-SMILES (which is possible) into SMARTS? Or can I use Canonical-SMILES with the pybel.smarts() module? I look forward to your answer. best wishes, Patrik Mika -- This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Re: [Open Babel] Openbabel svn python bindings build failure
> I'm having trouble building the latest SVN release (trunk) of Openbabel (from > scratch) on Linux (CentOS 5.6). The build fails when it tries to build the > python bindings because of a -fPIC switch not present. Is there a cmake > option to allow me to turn this on? I think the biggest question is what version of Cmake you're using, and whether you can upgrade it. This is certainly a cmake bug, not an OB one. Hope that helps, -Geoff -- This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Re: [Open Babel] SMILES & SMARTS
> I am currently trying to generate SMARTS Patterns from an 'mol' or 'sdf' file > using pybel. So far I haven't been able to succeed. > Is it possible to convert Canonical-SMILES (which is possible) into SMARTS? > Or can I use Canonical-SMILES with the pybel.smarts() module? > I look forward to your answer. A SMILES string (canonical or not) is a SMARTS. What seems to be your specific problem or error? Best regards, -Geoff -- This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
Re: [Open Babel] Openbabel svn python bindings build failure
Many thanks Geoff Cmake (2.6 patch 4) was indeed the problem. I installed the latest version (2.8.7) and rebuilt. Everything OK now. Cheers, Ken On 18 Mar 2012, at 20:20, Geoff Hutchison wrote: >> I'm having trouble building the latest SVN release (trunk) of Openbabel >> (from scratch) on Linux (CentOS 5.6). The build fails when it tries to >> build the python bindings because of a -fPIC switch not present. Is there a >> cmake option to allow me to turn this on? > > I think the biggest question is what version of Cmake you're using, and > whether you can upgrade it. This is certainly a cmake bug, not an OB one. > > Hope that helps, > -Geoff > -- This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
