GitHub - conda-forge/rdkit-feedstock: A conda-smithy repository for rdkit. (original) (raw)
Feedstock license: BSD-3-Clause
About rdkit
Home: http://rdkit.org
Package license: BSD-3-Clause
Summary: RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
Development: https://github.com/rdkit/rdkit
Documentation: http://www.rdkit.org/docs/index.html
About librdkit
Package license: BSD-3-Clause
Summary: RDKit C++ library
About librdkit-dev
Package license: BSD-3-Clause
Summary: RDKit headers and library used in librdkit
About rdkit
Package license: BSD-3-Clause
Summary: RDKit Python bindings
About rdkit-dev
Package license: BSD-3-Clause
Summary: Alias package for librdkit-dev + rdkit
About rdkit-postgresql
Package license: BSD-3-Clause
Summary: RDKit PostgreSQL cartridge
Current build status
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Current release info
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Installing rdkit
Installing rdkit from the conda-forge channel can be achieved by adding conda-forge to your channels with:
conda config --add channels conda-forge
conda config --set channel_priority strict
Once the conda-forge channel has been enabled, librdkit, librdkit-dev, rdkit, rdkit-dev, rdkit-postgresql can be installed with conda:
conda install librdkit librdkit-dev rdkit rdkit-dev rdkit-postgresql
or with mamba:
mamba install librdkit librdkit-dev rdkit rdkit-dev rdkit-postgresql
It is possible to list all of the versions of librdkit available on your platform with conda:
conda search librdkit --channel conda-forge
or with mamba:
mamba search librdkit --channel conda-forge
Alternatively, mamba repoquery may provide more information:
# Search all versions available on your platform:
mamba repoquery search librdkit --channel conda-forge
# List packages depending on `librdkit`:
mamba repoquery whoneeds librdkit --channel conda-forge
# List dependencies of `librdkit`:
mamba repoquery depends librdkit --channel conda-forge
About conda-forge
conda-forge is a community-led conda channel of installable packages. In order to provide high-quality builds, the process has been automated into the conda-forge GitHub organization. The conda-forge organization contains one repository for each of the installable packages. Such a repository is known as a feedstock.
A feedstock is made up of a conda recipe (the instructions on what and how to build the package) and the necessary configurations for automatic building using freely available continuous integration services. Thanks to the awesome service provided byAzure, GitHub,CircleCI, AppVeyor,Drone, and TravisCIit is possible to build and upload installable packages to theconda-forge anaconda.orgchannel for Linux, Windows and OSX respectively.
To manage the continuous integration and simplify feedstock maintenance,conda-smithy has been developed. Using the conda-forge.yml within this repository, it is possible to re-render all of this feedstock's supporting files (e.g. the CI configuration files) with conda smithy rerender.
For more information, please check the conda-forge documentation.
Terminology
feedstock - the conda recipe (raw material), supporting scripts and CI configuration.
conda-smithy - the tool which helps orchestrate the feedstock. Its primary use is in the construction of the CI .yml files and simplify the management of many feedstocks.
conda-forge - the place where the feedstock and smithy live and work to produce the finished article (built conda distributions)
Updating rdkit-feedstock
If you would like to improve the rdkit recipe or build a new package version, please fork this repository and submit a PR. Upon submission, your changes will be run on the appropriate platforms to give the reviewer an opportunity to confirm that the changes result in a successful build. Once merged, the recipe will be re-built and uploaded automatically to theconda-forge channel, whereupon the built conda packages will be available for everybody to install and use from the conda-forge channel. Note that all branches in the conda-forge/rdkit-feedstock are immediately built and any created packages are uploaded, so PRs should be based on branches in forks, and branches in the main repository should only be used to build distinct package versions.
In order to produce a uniquely identifiable distribution:
- If the version of a package is not being increased, please add or increase the build/number.
- If the version of a package is being increased, please remember to return the build/numberback to 0.