Sure. I am attaching the same file of the example in my message. I have seen the same behaviour with many other files.
Miguel. El mar, 09-11-2010 a las 14:08 +0100, Noel O'Boyle escribió: > 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 > > -- 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
2005910.cif
Description: CIF chemical test
------------------------------------------------------------------------------ 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
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