[Open Babel] Cis-trans streochemistry lost on upgrading to 2.3.0?

2010-11-09 Thread Miguel Quirós Olozábal
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

Re: [Open Babel] Cis-trans streochemistry lost on upgrading to 2.3.0?

2010-11-09 Thread Noel O'Boyle
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

Re: [Open Babel] Cis-trans streochemistry lost on upgrading to 2.3.0?

2010-11-09 Thread Miguel Quirós Olozábal
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