François Bérenger

ModuleNotFoundError: No module named 'ase_interface'

3

```bash $ python3 examples/ani_quicktest.py Traceback (most recent call last): File "~/src/ASE_ANI/examples/ani_quicktest.py", line 6, in from ase_interface import ANIENS ModuleNotFoundError: No module named 'ase_interface' ```

install script

3

It would be nice to have a way to automatically install all requirements and dependencies.

List of supported atoms nowhere to be seen in the documentation [documentation enhancement]

4

Or, I did not find it? I'll have a look in the scientific article then.

Messages such as: ```bash miniconda/lib/python3.9/site-packages/torchani/resources/ ``` should be sent to standard error, not standard output.

faster rmsd calculations in rdkit

9

I think Douglas Theobald's method is the fastest on earth (QCP). We should use that. He has some code in C++ or C, I don't remember. I can send it...

Simpler interface for RECAP [feature request]

9

Dear maintainers, During the RDKit UGM 2023 Hackathon, I worked on a script to obtain this. It is currently working for one of the fragmentation schemes. I need to fix...

new file: bin/mols2html.py

1

good enough for a start; working

new file: packages/orf/orf.1.0.1/opam

5

compiles w/ ocaml-5 and many other versions probably

new file: packages/omlr/omlr.1.0.3/opam

2

the dune-project file was missing in order to compile w/ a recent version of dune; should compile w/ ocaml-5 and others