recipe coot-headless

Coot Headless API - Software for macromolecular model building.

Homepage:

https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot

Documentation:

https://www.mrc-lmb.cam.ac.uk/lucrezia/libcootapi-documentation/index.html

Developer docs:

https://github.com/pemsley/coot

License:

GPL3 / GPL-3.0-or-later AND LGPL-3.0-or-later

Recipe:

/coot-headless/meta.yaml

Links:

doi: 10.1107/S0907444910007493

Coot is a macromolecular model building, model completion and validation application. This package provides the headless APIs (Chapi python bindings and libcootapi C++ library) without GUI dependencies, suitable for automated workflows.

package coot-headless

(downloads) docker_coot-headless

versions:

1.1.17-21.1.17-11.1.17-0

depends cairo:

>=1.18.4,<2.0a0

depends clipper:

>=2.1.20180802,<3.0a0

depends curl:

depends elfutils:

>=0.191,<0.192.0a0

depends fontconfig:

>=2.15.0,<3.0a0

depends fonts-conda-ecosystem:

depends gemmi:

>=0.7.3,<1.0a0

depends gsl:

>=2.7,<2.8.0a0

depends libboost:

>=1.86.0,<1.87.0a0

depends libboost-python:

>=1.86.0,<1.87.0a0

depends libccp4:

>=8.0.0,<9.0a0

depends libffi:

>=3.4.6,<3.5.0a0

depends libfreetype:

>=2.13.3

depends libfreetype6:

>=2.13.3

depends libgcc:

>=13

depends libopenblas:

depends libpng:

>=1.6.50,<1.7.0a0

depends librdkit-dev:

>=2024.9.5,<2025.0a0

depends libsqlite:

>=3.50.2,<4.0a0

depends libstdcxx:

>=13

depends libxml2:

>=2.13.8,<2.14.0a0

depends libzlib:

>=1.3.1,<2.0a0

depends mmdb2:

>=2.0.22,<3.0a0

depends numpy:

>=1.26.4,<2.0a0

depends pixman:

>=0.46.2,<1.0a0

depends python:

>=3.10,<3.11.0a0

depends python_abi:

3.10.* *_cp310

depends rdkit:

>=2024.9.5,<2025.0a0

depends ssm:

>=1.4,<2.0a0

requirements:

additional platforms:
linux-aarch64osx-arm64

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 coot-headless

and update with::

   mamba update coot-headless

To create a new environment, run:

mamba create --name myenvname coot-headless

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/coot-headless:<tag>

(see `coot-headless/tags`_ for valid values for ``<tag>``)

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