nbehrnd
nbehrnd
The apparently latest API's documentation [on-line](https://open-babel.readthedocs.io/en/latest/UseTheLibrary/CppAPI.html) of OpenBabel (OpenBabel's main index [here](https://open-babel.readthedocs.io/en/latest/index.html)) equally does so, as well as the hyperlinks in chapter 11.1 of the then generated .pdf ahead of...
Speculation: some counters are out of sync. Observation/why I think so: For the .pdf manual just fetched again,[0] `$pdfinfo open-babel-readthedocs-io-en-latest.pdf` yields a `Fri Mar 26 16:53:11 2021 CET` as creation...
The perception/assignment of bond orders for the xzy2mol conversion likely is based on geometry and distances (see, e.g. southern pyrrole in comparison with the three other ones in your illustration)....
This wouldn't be (so much) a problem _if_ one could create a user account on openbabel.org. Perhaps by intent, perhaps by accident, this is not possible (anymore?). Speaking for Firefox...
For a moment, I thought the reformulation > Instead of an iteration on all single bonds (section [9.2](https://open-babel.readthedocs.io/en/latest/3DStructureGen/multipleconformers.html)) how to constrain `confab` to act on a specific bond? might describe...
> Any pointers on how to use this? No, I don't have pointers to offer because so far, my use of OpenBabel for the generation of conformers with confab iterated...
If helpful (x86_64 as by `uname -m`) for Debian 12/bookworm (testing) with OpenBabel 3.1.1.+dfsg-6, the generation of the thiazole .sdf passes without complain or error. Despite the presence of the...
*A single* lone pair is assigned the absolute lowest priority in the set of CIP rules (i.e., even lower than hydrogen). To quote G. P. Moss searchable index of IUPAC's...
@merkys > Are you positive that Open Babel adheres to CIP rules in its SMILES output? While I recall an instance where OpenBabel reported stereogenic centres as such (possibly in...
@merkys _Perhaps_ this could be resolved by pairing code archeology and knowledge of C/C++. With some keywords around the set of CIP rules in hand (e.g., `chiral`, `Prelog` [because OpenBabel's...