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:
1.0.4-4,  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, 

1.0.4-4,  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:

  • on libgcc >=13

  • on libstdcxx >=13

  • on libzlib >=1.2.13,<2.0a0

  • on openbabel <=2.4.1

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 align_it

to add into an existing workspace instead, run:

pixi add align_it

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 align_it

Alternatively, to install into a new environment, run:

conda create -n envname align_it

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/align_it:<tag>

(see align_it/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.

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