Speaking of InChI and InChIKey - I noticed that InChIKey calculated through libopenbabel (via a Perl script in my case) seems to end with a carriage return. Surely the library should return just the InChI or InChIKey string without "\n" stuck at the end?
Igor On Thu, 2011-09-15 at 08:07 -0400, Chris Morley wrote: > On 05/09/2011 19:27, Ken Smith wrote: > > In response to this, I have made a few changes to the way OpenBabel > calculates InChI. > > > E.g. for a proton [H+], I get: > > > > InChI=1S/H/q+1 > > (ASSFXGJQJOXDAB-UHFFFAOYSA-N) > > > > But I *think* I should be getting: > > > > InChI=1S/p+1 > > (GPRLSGONYQIRFK-UHFFFAOYSA-N) > > OB now gives InChI=1S/p+1 which Dmitrii Tchekhovskoi on the > InChI-discuss mailing list recommends as correct. > > > Likewise for protonated molecular hydrogen (whose SMILES notation I > > assume is [H][H][H+]). I'm getting an InChI of: > > > > InChI=1S/H3/h1H2/q+1 > > > > whereas I'm fairly sure it should be something like: > > > > InChI=1S/H2/h1H/p+1 > > OB still gives InChI=1S/H3/h1H2/q+1, which is apparently correct for a > linear structure. > > On the other list Dmitrii Tchekhovskoi and Geoff Hutchinson discussed > calculating InChIKey directly from an input InChi, rather than going > through an OBMol. This is now done by default on the commandline or in > the GUI whenever InChI is the input format. There is an option to force > a recalculation. (The inchi descriptor behaves as if it always reuses an > input InChI.) > > Chris > > ------------------------------------------------------------------------------ > Doing More with Less: The Next Generation Virtual Desktop > What are the key obstacles that have prevented many mid-market businesses > from deploying virtual desktops? How do next-generation virtual desktops > provide companies an easier-to-deploy, easier-to-manage and more affordable > virtual desktop model.http://www.accelacomm.com/jaw/sfnl/114/51426474/ > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Doing More with Less: The Next Generation Virtual Desktop What are the key obstacles that have prevented many mid-market businesses from deploying virtual desktops? How do next-generation virtual desktops provide companies an easier-to-deploy, easier-to-manage and more affordable virtual desktop model.http://www.accelacomm.com/jaw/sfnl/114/51426474/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
