I can't say anything regarding releases dates. But at some point, it will reach sufficient quality that it will be merged into the development codebase and you can download and compile it from there. I'll try to remember to ping you at that point, but we're talking timescales of a few months.
At the same time, if you are using the fixed hydrogen layer with InChI, consider instead using canonical SMILES. I'm not sure what extra you're getting from the InChI in this case. - Noel On 23 March 2017 at 09:04, Jan Halborg Jensen <jhjen...@chem.ku.dk> wrote: > Thanks Noel > > When do you think this fix will get into the public version? I found a > not-soelegant workaround using the Cactus server, so no great hurry. > > Sorry about the title :) I hit send before I was done typing > > Best regards, Jan > >> On 22 Mar 2017, at 21:24, Noel O'Boyle <baoille...@gmail.com> wrote: >> >> This is already fixed in my development code, where I have changed the >> handling of implicit hydrogens throughout the library: >> >>> obabel -:"CCOC(=O)c1ccc([NH3+])cc1" -oinchi -xF | obabel -iinchi -osmi >> ============================== >> *** Open Babel Warning in InChI code >> #1 :Proton(s) added/removed >> 1 molecule converted >> CCOC(=O)c1ccc(cc1)[NH3+] >> 1 molecule converted >> >> The problem is that the current code just gives the InChI a charged >> nitrogen and tells it to guess the number of hydrogens (aka apply the >> InChI implicit valence model). The new code gives it the number of >> implicit hydrogens. >> >> BTW, consider a less general subject line in future. :-) >> >> Regards, >> - Noel >> >> >> On 18 March 2017 at 15:00, Jan Halborg Jensen <jhjen...@chem.ku.dk> wrote: >>> Hi all >>> >>> babel -:"CCOC(=O)c1ccc([NH3+])cc1" -oinchi -xF >>> >>> gives >>> >>> InChI=1/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3/p+1/fC9H12NO2/h10H/q+1 >>> >>> but converting this InChI back to smiles gives CCOC(=O)c1ccc(cc1)[NH2+] >>> >>> I use obabel -oinchi temp3.inchi -osmi >>> >>> Any help appreciated >>> >>> Best regards, Jan >>> >>> ------------------------------------------------------------------------------ >>> Check out the vibrant tech community on one of the world's most >>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot >>> _______________________________________________ >>> OpenBabel-discuss mailing list >>> OpenBabel-discuss@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >>> > ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
