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

ng > 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                   Te

Re: [Open Babel] create a database with openbabel

dev2dev > ___ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss -- IPB HalleAG Massenspektrometrie & Bioinformatik Dr. Steffen Ne

[Open Babel] Filtering molecules with R groups

gh I could try to check the "> ", but it is present even for CPDs with an R group) I could not find a way to check for "M RGP", but that would be a solution. Anything obvious I missed ? Thanks in advance, Steffen -- IPB HalleAG Massenspektrometrie &a

Re: [Open Babel] What about adding AddNonPolarH, DelPolarH, DelNonPolarH?

hat could make the code more readable. 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

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

bel-discuss mailing list > > OpenBabel-discuss@lists.sourceforge.net > > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > > > > > > -- > RSA(R) Conference 2012 > Save $700 by Nov 18 > Register

Re: [Open Babel] Run several instances in parallel

d best regards, Did I get the question right ? Yours, Steffen -- IPB HalleAG Massenspektrometrie & Bioinformatik Dr. Steffen Neumann http://www.IPB-Halle.DE Weinberg 3 http://msbi.bic-gh.de 06120 Halle

Re: [Open Babel] OpenBabel Logo

elements) for use 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. +

[Open Babel] OBConversion::Write() segfault

= outstring.substr (0, outstring.length () - 6); } tmpMolfile = strdup (outstring.c_str ()); assert(tmpFile != NULL); return (tmpMolfile); } -- IPB HalleAG Massenspektrometrie & Bioinformatik Dr. Steffen Neumann http://www.IPB-Halle.DE Weinberg 3

Re: [Open Babel] Hello World

ome of the basics and tutorial, because I 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

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

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 SMART

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

On Mon, 2010-09-13 at 09:14 +0200, Steffen Neumann wrote: ... > Did I miss anything, or should I open a bug ? Added as #3065756 Yours, Steffen -- IPB HalleAG Massenspektrometrie & Bioinformatik Dr. Steffen Neumann http://www.IPB-Halle.DE Wei

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

can #Nc1ncnc2c1ncn2C1C=C=CO1 #1 molecule converted #1 info messages 25 audit log messages # Correct: echo 'O' | babel -i smi - -s 'Nc1ncnc2c1ncn2C1C=C=CO1' -o smi - #0 molecules converted -- IPB Halle AG Massenspektrometrie & Bioi

[Open Babel] Creating mopac.dat with openbabel

106.64340 * 33.45627 * 543 8 H 1.08333 * 114.20317 * -64.42539 * 754 9 H 1.12062 * 107.97486 * 54.98324 * 754 ... -- IPB Halle AG Massenspektrometrie & Bioinformatik Dr. Stef