nbehrnd

I'm not sure if it is because of using Ruby greater than version 3.0 the landing page discourages to use. But while question 10) in Debian 13/trixie worked just fine...

@henilp105 It looks good to me, ready for a merge at a steward's discretion.

#build_preview

It is in good shape and ready.

A friendly reminder to invite a new review to advance.

@tim-the-wizard Your question shares the tools you used, however forgot to equally provide structure data to replicate your observation. GitHub's web interface allows you to add a .zip archive (by...

@tim-the-wizard I speculate the difference in optimization by either method and subsequent superposition / Kabsch test displays a limitation of force fields and optimization criteria to use them. Openbabel provides...

@tim-the-wizard Re "forcefields aren't very accurate": this depends on your intention. In the analogy of an [energy surface](https://en.wikipedia.org/wiki/Potential_energy_surface), force fields are affordable tools to identify at least the more important...

The InChI string is built in layers. In the present case, remove the auxiliary layer, i.e. submit only ``` InChI=1S/C25H35N3O2/c1-17-15-18-9-6-4-3-5-7-10-19-12-13-21(27-19)24(18)25(30-17)23(29-2)16-22(28-25)20-11-8-14-26-20/h8,11-14,17-18,23-24,27-28H,3-7,9-10,15-16H2,1-2H3/b22-20-/t17-,18-,23-,24-,25+/m0/s1 ``` prior the keyword `AuxInfo` to openbabel (for instance version...

@Ghriann Please specify the purpose of the conversion: depiction of the molecule's structure (problematic), or generation of a 3D structure file (apparently not affected). Your observation writing an illustration can...