recipe gc-meox-tms

In-silico MeOX/TMS derivatization of chemical compounds.

Homepage:

https://github.com/RECETOX/gc-meox-tms

License:

MIT

Recipe:

/gc-meox-tms/meta.yaml

This package performs in-silico methoximation (MeOX) and trimethylsilylation (TMS) of chemical compounds from SMILES strings or RDKit molecule objects. It also can identify whether a given compound is already derivatized by MeOX or TMS method.

package gc-meox-tms

(downloads) docker_gc-meox-tms

versions:

1.0.1-0,  1.0.0-0

depends python:

>=3.8

depends rdkit:

requirements:

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 gc-meox-tms

and update with::

   mamba update gc-meox-tms

To create a new environment, run:

mamba create --name myenvname gc-meox-tms

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/gc-meox-tms:<tag>

(see `gc-meox-tms/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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