recipe openstructure

Open-Source Computational Structural Biology Framework

Homepage:

https://openstructure.org

Documentation:

https://openstructure.org/docs

Developer docs:

https://git.scicore.unibas.ch/schwede/openstructure

License:

LGPL / LGPL-3.0-or-later

Recipe:

/openstructure/meta.yaml

Links:

biotools: openstructure, doi: 10.1107/S0907444913007051

This project aims to provide an open-source, modular, flexible, molecular modelling and visualization environment. It is targeted at interested method developers in the field of structural bioinformatics.

package openstructure

(downloads) docker_openstructure

versions:

2.10.0-22.10.0-12.10.0-02.9.3-0

depends clustalw:

depends fftw:

>=3.3.10,<4.0a0

depends glew:

>=2.1.0,<2.2.0a0

depends glfw:

>=3.4,<4.0a0

depends libboost:

>=1.86.0,<1.87.0a0

depends libboost-python:

>=1.86.0,<1.87.0a0

depends libegl:

>=1.7.0,<2.0a0

depends libgcc:

>=13

depends libgfortran:

depends libgfortran5:

>=13.3.0

depends libgl:

>=1.7.0,<2.0a0

depends libgles:

>=1.7.0,<2.0a0

depends libglx:

>=1.7.0,<2.0a0

depends libpng:

>=1.6.47,<1.7.0a0

depends libsqlite:

>=3.50.0,<4.0a0

depends libstdcxx:

>=13

depends libtiff:

>=4.7.0,<4.8.0a0

depends libxcb:

>=1.17.0,<2.0a0

depends libzlib:

>=1.3.1,<2.0a0

depends mesalib:

>=25.0.5,<25.1.0a0

depends networkx:

>=2.8.8,<3.0a0

depends numpy:

>=1.26.4,<2.0a0

depends ocl-icd:

>=2.3.3,<3.0a0

depends openmm:

>=8.2.0,<9.0a0

depends pandas:

>=2.2.3,<3.0a0

depends parasail:

>=2.6.2,<3.0a0

depends pyqt:

>=5.15.9,<5.16.0a0

depends python:

>=3.10,<3.11.0a0 *_cpython

depends python_abi:

3.10.* *_cp310

depends qt:

>=5.15.8,<5.16.0a0

depends scipy:

>=1.15.2,<2.0a0

depends voronota:

>=1.29.4370,<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 openstructure

and update with::

   mamba update openstructure

To create a new environment, run:

mamba create --name myenvname openstructure

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/openstructure:<tag>

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

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