change .gnina indexing to match pymol#1
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…old one with hit lists, Matteo Ferla)
… it has unique Smiles. The cnnaffinity now has the right magnitude ie is positive.
… caching is now included to avoid recomputing the same FPs all the time. This is particularly useful for testing.
dask dashboard message ipython visualisation hides the 3D column now from the chemical space
Python lint with ruff - basics
…er to fit them in different ways. This "mapping" parameter will be temporarily hidden. It can be useful to force a certain mapping, in cases where symmetry gets in the way.
…rs-using-external-atom-mapping Feature: external mapping used in the conformer generation
Set default value of minimum_conf_rms to 0.5, not []
The specific exception help to handle this specific stance (by e.g. capturing it and ignoring).
…o-fail-but-log-warning Energy minimisation for any single conformer is now allowed to fail
…-minimisation Allow freezing ligand atoms during the energy minimisation.
Visual README - move the badge up
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Update nice.yml
Trigger nice workflow for push and PRs
* added chimera protonation to be merged with FEgrow workflow * Update receptor.py with latest changes on chimera protonation, added a warning
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added 1 to index of 'Conformer'