Package Recipe 'enzymm'

recipe enzymm

Detect catalytic enzyme residues in protein structures by matching a library of known templates.

Homepage:: https://pypi.org/project/enzymm/
Documentation:: https://enzymm.readthedocs.io/en/latest
Developer docs:: https://github.com/RayHackett/enzymm
License:: MIT
Recipe:: /enzymm/meta.yaml

Enzyme Motif Miner is a fast and scalable python tool to identify catalytic sites in protein structures. It comes with a library of known arrangements of (partial) catalytic sites called templates derived from the Mechanism and Catalytic Site Atlas. Results are fully knowledge based and traceable.

package enzymm¶

Versions:

0.3.1-1, 0.3.1-0

Depends:

on gemmi >=0.7.0
on pyjess >=0.9.0,<0.10.dev0
on python >=3.9
on readerwriterlock >=1.0.9,<1.1.dev0
on rich >=10.0.0

Additional platforms:

Installation¶

You need a conda-compatible package manager (currently either pixi, conda, or micromamba) and the Bioconda channel already activated (see Usage). Below, we show how to install with either pixi or conda (for micromamba and mamba, commands are essentially the same as with conda).

Pixi¶

With pixi installed and the Bioconda channel set up (see Usage), to install globally, run:

pixi global install enzymm

to add into an existing workspace instead, run:

pixi add enzymm

In the latter case, make sure to first add bioconda and conda-forge to the channels considered by the workspace:

pixi workspace channel add conda-forge
pixi workspace channel add bioconda

Conda¶

With conda installed and the Bioconda channel set up (see Usage), to install into an existing and activated environment, run:

conda install enzymm

Alternatively, to install into a new environment, run:

conda create -n envname enzymm

with envname being the name of the desired environment.

Container¶

Alternatively, every Bioconda package is available as a container image for usage with your preferred container runtime. For e.g. docker, run:

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

(see enzymm/tags for valid values for <tag>).

Integrated deployment¶

Finally, note that many scientific workflow management systems directly integrate both conda and container based software deployment. Thus, workflow steps can be often directly annotated to use the package, leading to automatic deployment by the respective workflow management system, thereby improving reproducibility and transparency. Check the documentation of your workflow management system to find out about the integration.

Download stats¶

Link to this page¶

Render an badge with the following MarkDown:

[![install with bioconda](https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg?style=flat)](http://bioconda.github.io/recipes/enzymm/README.html)