recipe bioemu

Biomolecular emulator for scalable emulation of protein equilibrium ensembles with generative deep learning

Homepage:

https://github.com/microsoft/bioemu

License:

Apache-2.0 AND MIT

Recipe:

/bioemu/meta.yaml

Links:

biotools: bioemu, doi: 10.1126/science.adv9817, doi: 10.1101/2024.12.05.626885v2

package bioemu

(downloads) docker_bioemu

versions:

1.1.0-0

depends bio:

>=1.5.9

depends dm-tree:

depends fire:

>=0.7.0

depends huggingface_hub:

depends hydra-core:

depends mdtraj:

>=1.9.9

depends modelcif:

0.7

depends python:

>=3.10

depends pytorch:

>=2.6.0

depends stackprinter:

depends torch-geometric:

>=2.6.1

depends typer:

requirements:

additional platforms:

Installation

You need a conda-compatible package manager (currently either micromamba, mamba, or conda) and the Bioconda channel already activated (see set-up-channels).

While any of above package managers is fine, it is currently recommended to use either micromamba or mamba (see here for installation instructions). We will show all commands using mamba below, but the arguments are the same for the two others.

Given that you already have a conda environment in which you want to have this package, install with:

   mamba install bioemu

and update with::

   mamba update bioemu

To create a new environment, run:

mamba create --name myenvname bioemu

with myenvname being a reasonable name for the environment (see e.g. the mamba docs for details and further options).

Alternatively, use the docker container:

   docker pull quay.io/biocontainers/bioemu:<tag>

(see `bioemu/tags`_ for valid values for ``<tag>``)

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Link to this page

Render an install-with-bioconda badge with the following MarkDown:

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