I understand what you're saying, but that is on purpose. The library API is geared towards converting files, rather than returning string representations for further processing.
- Noel On 15 September 2011 13:22, Igor Filippov <igor.v.filip...@gmail.com> wrote: > 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 > ------------------------------------------------------------------------------ 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
