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Merge pull request #182 from talagayev/readme_fix
Small addition to `ReadMe.md`
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README.md

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@@ -13,13 +13,13 @@ OpenMMDL @ Molecular Design Lab
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| **Style** | [![Code style: black][badge_black]][url_black]|
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| **Linting** | [![ruff][badge_ruff]][url_ruff]|
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| **Dependencies** | [![rdkit][badge_rdkit]][url_rdkit] [![mdanalysis][badge_mda]][url_mda]|
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| **License** | [![License: GPL v2][badge_license]][url_license]|
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| **License** | [![License: MIT][badge_license]][url_license]|
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Interface for easy setup and analysis of molecular dynamic (MD) simulations of
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protein-ligand complexes with **OpenMM**
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http://openmmdl.readthedocs.io/
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📖 Documentation: http://openmmdl.readthedocs.io/
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## Installation via conda-forge
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using miniconda):
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cd OpenMMDL
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conda create -n openmmdl -c conda-forge --file requirements.txt
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conda env create -f environment.yml -n openmmdl
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After installation, activate the conda environment:
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--figure = File type for the figures, default is png. Can be changed to all file types supported by matplotlib.
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--interaction_package = The package used to calculate protein-ligand interactions. The default is PLIP. Alternatively, ProLIF can be used.
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#### Command line example with default values
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openmmdl analysis -t {path/to/topology} -d {path/to/trajectory} -n {Ligand_name}
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[url_latest_release]: https://github.com/wolberlab/openmmdl/releases
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[url_ci_cd]: https://github.com/wolberlab/OpenMMDL/actions/workflows/CI-CD.yml
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[url_codeql]: https://github.com/wolberlab/OpenMMDL/actions/workflows/codeql.yml
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[url_docs]: https://github.com/wolberlab/OpenMMDL/actions/workflows/codeql.yml
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[url_docs]: https://openmmdl.readthedocs.io/en/stable/
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[url_codecov]: https://github.com/wolberlab/OpenMMDL/actions/workflows/codeql.yml
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[url_conda_forge]: https://anaconda.org/conda-forge/openmmdl
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[url_rdkit]: https://www.rdkit.org/

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