recipe align_it

Align-it is a tool to align molecules according to their pharmacophores. A pharmacophore is an abstract concept based on the specific interactions observed in drug-receptor interactions: hydrogen bonding, charge transfer, electrostatic and hydrophobic interactions.

Homepage:

http://silicos-it.be.s3-website-eu-west-1.amazonaws.com/software/align-it/1.0.4/align-it.html

License:

LGPL

Recipe:

/align_it/meta.yaml

Links:

usegalaxy-eu: ctb_alignit

package align_it

(downloads) docker_align_it

versions:
1.0.4-3,  1.0.4-2,  1.0.4-1,  1.0.4-0,  1.0.3-8,  1.0.3-7,  1.0.3-6,  1.0.3-5,  1.0.3-4, 

1.0.4-3,  1.0.4-2,  1.0.4-1,  1.0.4-0,  1.0.3-8,  1.0.3-7,  1.0.3-6,  1.0.3-5,  1.0.3-4,  1.0.3-3,  1.0.3-2,  1.0.3-1,  1.0.3-0

depends libgcc-ng:

>=12

depends libstdcxx-ng:

>=12

depends libzlib:

>=1.2.13,<1.3.0a0

depends openbabel:

<=2.4.1

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 align_it

and update with::

   mamba update align_it

To create a new environment, run:

mamba create --name myenvname align_it

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/align_it:<tag>

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

Download stats

Link to this page

Render an install-with-bioconda 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/align_it/README.html)