nbehrnd

Thank you for the addition of this function introduced more recently to Fortran (in Fortran's time scale). For consistency of the format of presentation, may you please edit the comments...

@6zhenyu There is an additional documentation as .pdf file ([here](https://automeris.io/WebPlotDigitizer/tutorial.html), and [here](https://github.com/ankitrohatgi/WebPlotDigitizer/blob/master/docs/latex/userManual.pdf) -- depending on the setup available to you, you have to download the file to read it). Because...

As a comment: + Running out of physical space in a partition, or available index nodes (which may occur early when processing many small files) may be recognized as [OSError](https://docs.python.org/3/library/exceptions.html)...

@bambirombi @novoid For multiple months, there was no additional request for help here. Thus one may assume that problems were resolved successfully; thus the thread may be closed. In case...

I now recognize that the document consists of multiple sections (e.g., Android, p. 2 [though the later entry about gimp, p. 597, or inkscape, p. 934 may be seen cross-platform];...

obabel 3.1.1 as provided by Debian 12/bookworm: ```shell $ obabel -:"Cc1nnc(CNC[C@@H]2CN(C(=O)[C@@]34CCCC[C@H]3C4)C[C@H]2C)n1C1CC1" -h --gen3d -oxyz ============================== *** Open Babel Warning in CorrectStereoAtoms Could not correct 1 stereocenter(s) in this molecule ()...

@BJWiley233 In instances when obabel reported an error about stereochemistry in a SMILES string, so far, my assumption was that somewhere an `@`, or `/`, or `\`, was lost, or...

@fredrikw When running a conversion ```shell $ obabel -:"Cc1nnc(CNC[C@@H]2CN(C(=O)[C@@]34CCCC[C@H]3C4)C[C@H]2C)n1C1CC1" -ocan | obabel -ismi --gen3d -osdf 1 molecule converted ============================== *** Open Babel Warning in CorrectStereoAtoms Could not correct 1 stereocenter(s)...

@BJWiley233 Would the use of obabel from a .deb for Ubuntu ([their index](https://packages.ubuntu.com/search?keywords=openbabel&searchon=names&suite=all&section=all) mentions version 3.0.0 for LTS release 20.04/focal, and 3.1.1 for 22.04/jammy)) be suitable for you? If so,...

Tangent note: on occasion, structure *solution* in X-ray crystallography is difficult because of disorder. Here, the use of (reasonable) fragments ready-for-use offers a help (e.g., Daniel Kratzerts [fragmentDB](https://dkratzert.de/dsr.html) for Disordered...