[Open Babel] OpenBabel Warnings

Hi, is there a way to suppress openbabel warnings, linke the inchi ones [1]? A BABL_WARNINGS Flag maybe? Thanks! Bjoern [1] *** Open Babel Warning in InChI code 44 :Proton(s) added/removed -- Throughout its 18-year

Re: [Open Babel] pybel install via synaptic

Hi, i thought ubuntu 8.4 installed both pybel and openbabel (python) in the package python-openbabel. Try to 'import openbabel'. Cheers, bjoern Am Montag, den 20.09.2010, 11:04 +0100 schrieb Noel O'Boyle: > You should either install it all via synaptic, or you should install > it all from the s

Re: [Open Babel] Generating fs from sdf

list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss -- Björn Grüning Albert-Ludwigs-Universität Freiburg Institute of Pharmaceutical Sciences Pharmaceutical Bioinformatics Hermann-Herder-Strasse 9 D-79104 Freiburg i. Br. Tel.: +

Re: [Open Babel] Generating fs from sdf

ice. > http://www.accelacomm.com/jaw/sfnl/114/51521223/ > ___ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss -- Björn Grüning Albert-Ludwigs-Universität Freiburg Insti

Re: [Open Babel] Generating fs from sdf

files to one file it has over 187 GB and the index will > be over 2GB. > > What can i do? If i split i need to call my search but i want one output for > the search and not several. > > With best > > Jochen Schreiber > > Am 02.03.2012 um 18:52 schrieb Björn Grün

Re: [Open Babel] Chembl fs file

g > Cloud computing makes use of virtualization - but cloud computing > also focuses on allowing computing to be delivered as a service. > http://www.accelacomm.com/jaw/sfnl/114/51521223/ > ___ > OpenBabel-discuss mailing list > OpenB

Re: [Open Babel] fingerprints

w.accelacomm.com/jaw/sfrnl04242012/114/50122263/ > ___ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss -- Björn Grüning Albert-Ludwigs-Universität Freiburg Institute of Pharmaceutical Sciences Pha

Re: [Open Babel] Problems building OB 2.3.1 with static libs

Am Montag, den 30.07.2012, 22:43 -0400 schrieb Geoff Hutchison: > > I am having some problems to compile OpenBabel on Ubuntu with static > > libs. The compiler is GNU (GCC/G++), Eigen3, Zlib, Cairo and XML2 > > libraries were installed. > > > > The error message appears during the linking step: >

Re: [Open Babel] large-scale similarity search

Hi Jörg, as Noel already mentioned that is currently not possible with obabel, but chemfp will help you. I also would take the opportunity and point you to the ChemicalToolBox [1]. You can think of it as several abstraction layers and a nice GUI (in a webbrowser) to run several cheminformatic tool