nbehrnd

It has been some time I was installing OpenBabel in Xubuntu 18.04 LTS but gradually transitioned to Debian 12/bookworm (branch testing) -- because of this, I'm not sure if the...

With live USB session of Ubuntu 20.04.2 LTS Fossa, run as-such, I'm get OpenBabel to interact, from the CLI, as well as from Python. ``` To run a command as...

No, in the Ubuntu Fossa 20.02.2 live USB version, the elder version of OpenBabel 3.0.0 installs as anticipated; no warning, nothing. I just re-run again: ``` To run a command...

So far, I considered getting OpenBabel via GitHub as suitable for those in need to compile OpenBabel for their applications, or for those contributing by pull requests because of modifying...

@fredrikw Given your deeper insight into OpenBabel's architecture, may you please join this thread?

@janosh I assume (contrasting to https://github.com/openbabel/openbabel/issues/1905), the computer accessible to you knows only Python3. Is this true (some computers in academia are updated slowly...)? Because the thread mentions `pip3`, which...

Does this still happen with a more recent release of Open Babel? Version 2.4.1 you mention dates back Oct 10, 2016; the current version however is 3.1.1 by May 8,...

While not necessarily meaningful for the computation in NWChem (*vide infra*), I created an input file for NWChem with [gabedit](http://gabedit.sourceforge.net/), `methane.com`. Past running ``` nwchem methane.com > methane.nwout ``` to...

All three geometries appear to differ slightly by comparison by a Kabsch test, e.g. calculate_rmsd.py by Jimmy Charnley Kromann et al.[1] Possible causes for only differences spot may be +...

@novoid By «git archeology» / reading the git log by June 2, 2020, I speculate Andrea Ghensi might help here. Because the symbolization / profile picture does not appear among...