Tools to add to bioconda, conda-forge

galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry

Apache License 2.0

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Open simonbray opened 5 years ago

simonbray commented 5 years ago

[ ] Sire, biosimspace
[x] Openmm
[x] rdkit (apparently different to package in official channel?)
[x] pdbfixer
[x] parmed
[x] rdock (already in bioconda but could move to conda-forge? Tim has a modified version which he would like to see included)

chrisbarnettster commented 5 years ago

For parmed see https://github.com/conda-forge/staged-recipes/pull/8736. I have to make some updates. and then it should go in.

bgruening commented 5 years ago

parmed should be available soon.

simonbray commented 4 years ago

We can start looking at this again now that openmm is in conda-forge.