Can you provide an example cif file for testing? - Noel
2010/11/9 Miguel Quirós Olozábal <mqui...@ugr.es>: > Hello. > > When getting SMILES from CIF files, it seems that the stereochemistry > around double bonds is no longer indicated in the output after upgrading > to 2.3.0. > > For example, with a CIF file containing such a double bond, I get with > version 2.3.0: > > $ babel 2005910.cif -osmi > OC(=O)C=Cc1c(cc(cc1)N(=O)=O)N(=O)=O C9 H6 N2 O6 > 1 molecule converted > 34 audit log messages 1 debugging messages > > whereas for version 2.2.3, I used to get: > $ babel 2005910.cif -osmi > OC(=O)/C=C/c1c(cc(cc1)N(=O)=O)N(=O)=O C9 H6 N2 O6 > 1 molecule converted > 1 info messages 30 audit log messages 1 debugging messages > > As you can see, the cis-trans geometry does not appear after upgrading > openbabel. Is this a regression or there is an option (run-time or > compilation) that needs to be set to get the stereochemistry? > > Thanks for any reply, > Miguel Quirós > > -- > Miguel Quirós Olozábal > Departamento de Química Inorgánica. Facultad de Ciencias. > Universidad de Granada. 18071 Granada. SPAIN. > email: mquiros<at>ugr<dot>es > mquiros<arroba>ugr<punto>es > > > ------------------------------------------------------------------------------ > The Next 800 Companies to Lead America's Growth: New Video Whitepaper > David G. Thomson, author of the best-selling book "Blueprint to a > Billion" shares his insights and actions to help propel your > business during the next growth cycle. Listen Now! > http://p.sf.net/sfu/SAP-dev2dev > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ The Next 800 Companies to Lead America's Growth: New Video Whitepaper David G. Thomson, author of the best-selling book "Blueprint to a Billion" shares his insights and actions to help propel your business during the next growth cycle. Listen Now! http://p.sf.net/sfu/SAP-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
