nbehrnd

@Bruno One of the discussion on fortran-lang provided an example of application of a fprettify config file - possibly equally suitable for you as reference: https://fortran-lang.discourse.group/t/fprettify-patrick-seewald-seeks-collaborator/4199/10

@adrifoster Based on your GitHub profile, I assume you have both access and familiarity with Python and Jupyter notebooks because the approach below is set for copy-paste into a cell...

@adrifoster Thank you for indicating an example. As for a consistent format in Fortran *in general*, I'm not aware if there are recommendations this much formalized and frequently adopted as...

> Your date/time stamp has the letter "T" in between the date and the time. IMO that's a wasted character. The use of `T` as a separator between date and...

@livaschar The default reorder algorithm is the Hungarian one, see for instance `README.rst`. Flag `-p` and the more verbose `--print` report the coordinates of the then already aligned structure B....

@livaschar If I compare the structures `sp.xyz` and `sp_modified.xyz` as such outside the script with Jmol at the level of .xyz files -- only the atomic positions -- the two...

@oyileo Because the two structures differ in atom count (either in the form shared by you, or neglecting hydrogen atoms), `calculate_rmsd` is going to report "structures of different size", and...

In short: the two data (*still*) differ in their account of non-hydrogen atoms. For a check, I use openbabel (version 3.1.1) as provided by the repositories of Linux Debian bookworm...

In a virtual environment of Python, amended by `cirpy` (version 1.0.2 from [pypi](https://pypi.org/project/CIRpy/)), I just run the following conversions with the CAS of the [example here](https://github.com/Aropha/get-chemical-smiles-by-cas-or-name); your compound; glucose and...

Well, it depends a bit on the chemicals behind the CAS number. - some chemical suppliers equally provide a SMILES string, buried in the description of properties. This is practice...