datamol-io / medchem

Molecular filtering for drug discovery.
https://medchem-docs.datamol.io
Apache License 2.0
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Sort approved drugs by year date in tutorial on drug passing or not common medchem filters #17

Closed hadim closed 1 year ago

hadim commented 1 year ago

Changelogs


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discussion related to that PR

maclandrol commented 1 year ago

@hadim, is the new refactoring published in valence-forge ?

hadim commented 1 year ago

@hadim, is the new refactoring published in valence-forge ?

I manually pushed a package on invivoai but there is not feedstock associated. @craigmichaelm is aware about it.

I will likely make this repo public this week or the next one anyway and so will get a conda-forge feedstock soon.

hadim commented 1 year ago

@maclandrol actually i will make it public today so it's done :-) and we will announce it in the coming weeks.

hadim commented 1 year ago

@maclandrol it's out and the conda package should be merged either today or tomorrow. I applied the same strategy as for molfeat for the medchem package on invivovai by removing the main label and adding all the packages to the deprecated_medchem label. I will announce it internally on Tuesday. If you need/want to use medchem <2 you must now use mamba install -c "invivoai/label/deprecated_medchem" medchem

xref https://github.com/conda-forge/staged-recipes/pull/24111