[OpenBabel-Devel] [ openbabel-Patches-3526035 ] Update for gro format

2012-05-12 Thread SourceForge . net
Patches item #3526035, was opened at 2012-05-12 00:43 Message generated for change (Tracker Item Submitted) made by th9 You can respond by visiting: https://sourceforge.net/tracker/?func=detailatid=428742aid=3526035group_id=40728 Please note that this message will contain a full copy of the

Re: [OpenBabel-Devel] Bad bug? Cis/Trans in SMILES dropped in 2.3.x

2012-05-12 Thread Noel O'Boyle
It's intentional, rather than a bug. I originally had some code in there to support stereo in 0D SDF, but the format really doesn't support this officially - it's supposed to be either 2D or 3D. It's all very well for cis/trans, but it's not possible to store tet stereo without coordinates (which

Re: [OpenBabel-Devel] Bad bug? Cis/Trans in SMILES dropped in 2.3.x

2012-05-12 Thread Noel O'Boyle
Sorry - I got things backward. It's storing the cis/trans stereochemistry in a 0D format that's the problem. See the post and comments at http://baoilleach.blogspot.com/2010/02/how-to-store-stereochemistry-in-mol.html - Noel On 12 May 2012 13:52, Noel O'Boyle baoille...@gmail.com wrote: It's

[OpenBabel-Devel] [ openbabel-Bugs-3526150 ] genbankformat: Undefined ReadFASTASequence

2012-05-12 Thread SourceForge . net
Bugs item #3526150, was opened at 2012-05-12 12:39 Message generated for change (Tracker Item Submitted) made by th9 You can respond by visiting: https://sourceforge.net/tracker/?func=detailatid=428740aid=3526150group_id=40728 Please note that this message will contain a full copy of the comment

Re: [OpenBabel-Devel] Unresolved external: etab on MSVC 2010

2012-05-12 Thread David Lonie
On Wed, May 9, 2012 at 8:57 AM, Noel O'Boyle baoille...@gmail.com wrote: On 9 May 2012 13:22, David Lonie david.lo...@kitware.com wrote: On Wed, May 9, 2012 at 7:42 AM, David Lonie david.lo...@kitware.comwrote: On Wed, May 9, 2012 at 4:42 AM, Noel O'Boyle baoille...@gmail.comwrote: In the