Peter Bygrave

Add `.margin` to `Approx`

2

## Description Add `.margin` to `Approx`. I'm testing to porting our tests from catch to doctest. We use `CHECK(var == Approx(1.123).margin(1e-3))` often but this is missing from doctest. Would it...

Wrong molecule in output of --score_only

3

### Issue summary When I run `gnina` with `--score_only` the resulting .sdf file only have H2 in the output even though input is a drug-like molecule: ``` 2 1 0...

Non-GPL fork

2

Are there any known forks of this project that have removed the OpenBabel/GPL sections of the code? Many thanks!

Effective potential at each charge site

2

Does this library provide the periodic effective potential matrix (i.e. the `1/r_{ij}` matrix for molecular system) at each atomic/charge site in the system? In other libraries e.g. OpenMM, sampling the...

Allow disabling strict channel priority in `pixi global install ...`

1

### Problem description Hi, We publish packages to an internal artifactory server that use a mixture of internal and conda-forge dependencies. However, this layering is inconsistent with strict channel priorities....