Re: [Open Babel] OBConversion in Open Babel version 2.4.1

2016-11-22 Thread Steffen Neumann
t; if there's a mismatch here, since SWIG is now in v3.x. So 3.0.8 should be working, right ?  Yours, Steffen -- IPB HalleAG Massenspektrometrie & Bioinformatik Dr. Steffen Neumann  http://www.IPB-Halle.DE Weinberg 3                   Tel. +49 (0)

Re: [Open Babel] create a database with openbabel

2013-08-22 Thread Steffen Neumann
@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss -- IPB HalleAG Massenspektrometrie Bioinformatik Dr. Steffen Neumann http://www.IPB-Halle.DE Weinberg 3 http://msbi.bic-gh.de 06120 Halle Tel. +49 (0

Re: [Open Babel] Fastsearch format (fs) stored in a chemical structure database

2011-11-11 Thread Steffen Neumann
://lists.sourceforge.net/lists/listinfo/openbabel-discuss -- IPB HalleAG Massenspektrometrie Bioinformatik Dr. Steffen Neumann http://www.IPB-Halle.DE Weinberg 3 http://msbi.bic-gh.de 06120 Halle Tel. +49 (0) 345 5582 - 1470

Re: [Open Babel] Run several instances in parallel

2010-11-22 Thread Steffen Neumann
right ? Yours, Steffen -- IPB HalleAG Massenspektrometrie Bioinformatik Dr. Steffen Neumann http://www.IPB-Halle.DE Weinberg 3 http://msbi.bic-gh.de 06120 Halle Tel. +49 (0) 345 5582 - 1470 +49 (0

Re: [Open Babel] OpenBabel Logo

2010-11-11 Thread Steffen Neumann
as icons, especially favicon. Yours, Steffen -- IPB HalleAG Massenspektrometrie Bioinformatik Dr. Steffen Neumann http://www.IPB-Halle.DE Weinberg 3 http://msbi.bic-gh.de 06120 Halle Tel. +49 (0) 345 5582 - 1470

[Open Babel] OBConversion::Write() segfault

2010-09-28 Thread Steffen Neumann
AG Massenspektrometrie Bioinformatik Dr. Steffen Neumann http://www.IPB-Halle.DE Weinberg 3 http://msbi.bic-gh.de 06120 Halle Tel. +49 (0) 345 5582 - 1470 +49 (0) 345 5582 - 0 sneumann(at)IPB-Halle.DE Fax. +49 (0

Re: [Open Babel] Hello World

2010-09-27 Thread Steffen Neumann
fear you'll stumble upon more compile/link/runtime problems as you go. -- IPB HalleAG Massenspektrometrie Bioinformatik Dr. Steffen Neumann http://www.IPB-Halle.DE Weinberg 3 http://msbi.bic-gh.de 06120 Halle Tel. +49 (0) 345 5582

Re: [Open Babel] Creating SMARTS from SMILES/InChI's - depends on canonical SMILES ?

2010-09-26 Thread Steffen Neumann
Hi, I tried to investigate this, but my C++ is quite rusty, so unless somebody else is on this SMARTS problem, could anyone point me what to look for ? Yours, Steffen On Mon, 2010-09-13 at 09:14 +0200, Steffen Neumann wrote: Hi, I've hit a problem using SMILES as SMARTS, which in my