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schwede
openstructure
Commits
10192f77
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10192f77
authored
1 week ago
by
Xavier Robin
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doc: conda
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README.md
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README.md
examples/scoring/README.md
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examples/scoring/README.md
modules/doc/install.rst
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@@ -15,7 +15,7 @@ Please do not hesitate to contact us for feedback or troubleshooting:
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## OpenStructure Installation
## OpenStructure Installation
For a simple and portable setup, we recommend using a containerized
For a simple and portable setup, we recommend using a
conda or a
containerized
solution. OpenStructure provides its own Docker container registry,
solution. OpenStructure provides its own Docker container registry,
making deployment easier. Deploying a docker image just needs a
making deployment easier. Deploying a docker image just needs a
docker pull which typically finishes in about a minute depending
docker pull which typically finishes in about a minute depending
...
@@ -23,6 +23,15 @@ on your local hardware and internet connection. Singularity
...
@@ -23,6 +23,15 @@ on your local hardware and internet connection. Singularity
containers bootstrap from the docker container but must be built
containers bootstrap from the docker container but must be built
by the user.
by the user.
### Conda
```
conda install bioconda::openstructure
```
Tested with
[
miniforge
](
https://conda-forge.org/miniforge/
)
.
### Docker
### Docker
For complete documentation on using Docker with OpenStructure,
For complete documentation on using Docker with OpenStructure,
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examples/scoring/README.md
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The example commands here assume an OpenStructure installation
The example commands here assume an OpenStructure installation
(
[
compile instructions
](
https://openstructure.org/docs/install/
)
).
(
[
compile instructions
](
https://openstructure.org/docs/install/
)
).
Running the computations in containers provide a considerably easier
setup than
Running the computations in
conda or
containers provide a considerably easier
compiling OpenStructure from source. Instructions for setup and
running
setup than
compiling OpenStructure from source. Instructions for setup and
equivalent computations are available below for
running
equivalent computations are available below for
*
[
Conda
](
#conda
)
*
[
Docker
](
#docker
)
*
[
Docker
](
#docker
)
*
[
Singularity
](
#singularity
)
*
[
Singularity
](
#singularity
)
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coordinates and connectivity information. If the receptor is provided in
coordinates and connectivity information. If the receptor is provided in
PDB format, ligands must be provided in SDF format.
PDB format, ligands must be provided in SDF format.
# Conda
Installing OpenStructure in Conda is as easy as:
```
conda install bioconda::openstructure
```
Commands can be run as usual. Tested with
[
miniforge
](
https://conda-forge.org/miniforge/
)
.
# Docker
# Docker
For complete documentation on using Docker with OpenStructure,
For complete documentation on using Docker with OpenStructure,
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Brief Overview
Brief Overview
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
For a simple and portable way to use OpenStructure we recommend using a
For a simple and portable way to use OpenStructure we recommend using
conda or
a
container solution. We provide recipes to build images for
container solution.
We provide
a conda package and
recipes to build images for
`Docker <https://www.docker.com/>`_ and
`Docker <https://www.docker.com/>`_ and
`Singularity <https://sylabs.io/singularity/>`_.
`Singularity <https://sylabs.io/singularity/>`_.
The latest recipes and instructions can be found on our
The latest recipes and instructions can be found on our
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