Ignacio Pickering

Navigating tasks with vim keys

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I would like to navigate the TUI using vim-style keybindings (hjkl, triggered by the "escape" key). Is this a possibility?

No way to ignore warnings

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**I can't find a way to ignore RDKit's warnings** I'm using RDKit version 2019.03.4; I haven't been able to suppress the warnings that pop up when trying to convert a...

I haven't been able to make any of the shortcuts that focus on different parts of the UI work at all (e.g. Collections pane: Focus, Items pane: focus). Is this...

Difference in about 7.5 m/z with predicted and experimental spectra.

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I'm not a mass spec person, but I've recently had to analyza a compound with formula that has multiple copper and sulphur atoms, and brainpy gives me pretty large deviations...

Access to the buffer from scripts

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### AutoKey is a Xorg application and will not function in a Wayland session. Do you use Xorg (X11) or Wayland? Xorg ### Has this issue already been reported? -...

TODO: Sync with internal roitberg-group repo and add a migration guide

🚨 Migration of legacy data failed

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### Version Used 12.0.2, any package, when migrating to any newer version, up to 13.0.10 ### Expected Behavior Data should migrate without the app hanging ### Current Behavior When I...

Remove unnecessary dtype conversion from pairwise_distances_argmin_*

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#### Reference Issues/PRs Fixes #32495 #### What does this implement/fix? Explain your changes. In `pairwise_distances_argmin_*` an initial check with `check_pairwise_arrays(...)` used the default argument `dtype="infer_float"`. For boolean metrics this triggered...

This branch adds a new model type, ANIscalars, that can predict energies and "other arbitrary atomic scalars" such as charges, atomic volumes, etc.

Allow models with learnable charges to use coulombic interactions via simple_aniq(coulomb=...) (erf, full, tanh). Also add the Coulomb potential with learnable charges. @JonathanSemelak This branch supports ani with coulombic interactions....