nbehrnd

Not only that the typical .xyz file doesn't mention bond orders, if e.g., derived from a .mol file, there is no information retained if/how the molecule was charged which could...

The InChI string is a layered representation of the chemical structure; it contains at least the Hill formula and connectivity of the backbone atoms (in case of organic molecules, C,...

@RaphaelRobidas Contrasting to the mandatory Hill formula, the charge layer only is added to the InChI if the underlying structure is charged. The automatic charge recognition is embedded in the...

Let me recommend to update to the newer version 3.1.1 Debian provides ([tracker](https://tracker.debian.org/pkg/openbabel)). Then, the azide both remains intact and attached to the molecule. If this approach works well enough...

@jajupmochi Would an update of openbabel an option for you? There are might be good reasons to use a LTS from the Ubuntu family instead their intermediate releases published twice...

On occasion, I sometimes embark a route like ```bash obabel -:"c1ccncc1" -can | obabel -ismi -h --gen2d -osdf | obabel -isdf --gen3d -osdf ``` for «difficult» cases. Because, the more...

If OpenBabel choses to adopt to support the `CFG=2` marker in `.mol` / `.sdf` files for alkenes, this equally would affect the assignment of SMILES. At present, a `.sdf` (v3000)...

Is `xyzzy` a typo and did you intended `xyz`? Because the first record for `xyzzy` I find with a search engine about this and computing has little relation to chemistry...

Suggestion: To ease replication of your find edit your report. It would be easier if it were a continuous script ready to run (as usual, different sections inside may be...

To qualify as a `.cif` (smaller molecules) or a `.mmcif` file (for larger protein/DNA/RNA models), the file should equally contain information about the symmetries present in the unit cell, as...