recipe ccp4srs

CCP4 Storage, Retrieval and Search framework for small-molecule data

Homepage:

https://www.ccp4.ac.uk

Documentation:

https://ccp4forge.rc-harwell.ac.uk/ccp4/ccp4srs/-/tree/935b2d99b73f5f8b2396a5f2b6cdc617610131b5/doc-html/html

Developer docs:

https://ccp4forge.rc-harwell.ac.uk/ccp4/ccp4srs

License:

GPL3 / LGPL-3.0

Recipe:

/ccp4srs/meta.yaml

Links:

doi: 10.1107/S0907444994003112

CCP4SRS is a vital part of the CCP4 suite designed for handling and generating Crystallographic Information File (CIF) library files. It provides a robust framework for storing, retrieving, and searching small-molecule crystallographic data.

package ccp4srs

(downloads) docker_ccp4srs

Versions:

2024.06.14-0

Depends:

  • on libccp4 >=8.0.0,<9.0a0

  • on libgcc >=13

  • on libstdcxx >=13

  • on libzlib >=1.3.1,<2.0a0

  • on mmdb2 >=2.0.22,<3.0a0

Additional platforms:
linux-aarch64,  osx-arm64

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 ccp4srs

to add into an existing workspace instead, run:

pixi add ccp4srs

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 ccp4srs

Alternatively, to install into a new environment, run:

conda create -n envname ccp4srs

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/ccp4srs:<tag>

(see ccp4srs/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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