@@ -13,13 +13,13 @@ OpenMMDL @ Molecular Design Lab
1313| ** Style** | [ ![ Code style: black] [ badge_black ]] [ url_black ] |
1414| ** Linting** | [ ![ ruff] [ badge_ruff ]] [ url_ruff ] |
1515| ** Dependencies** | [ ![ rdkit] [ badge_rdkit ]] [ url_rdkit ] [ ![ mdanalysis] [ badge_mda ]] [ url_mda ] |
16- | ** License** | [ ![ License: GPL v2 ] [ badge_license ]] [ url_license ] |
16+ | ** License** | [ ![ License: MIT ] [ badge_license ]] [ url_license ] |
1717
1818
1919Interface for easy setup and analysis of molecular dynamic (MD) simulations of
2020protein-ligand complexes with ** OpenMM**
2121
22- http://openmmdl.readthedocs.io/
22+ 📖 Documentation: http://openmmdl.readthedocs.io/
2323
2424## Installation via conda-forge
2525
@@ -65,7 +65,7 @@ be easily installed on a separate environment using conda (we recommend
6565using miniconda):
6666
6767 cd OpenMMDL
68- conda create -n openmmdl -c conda-forge --file requirements.txt
68+ conda env create -f environment.yml -n openmmdl
6969
7070After installation, activate the conda environment:
7171
@@ -173,6 +173,8 @@ Start the analysis with the following Inputs:
173173
174174--figure = File type for the figures, default is png. Can be changed to all file types supported by matplotlib.
175175
176+ --interaction_package = The package used to calculate protein-ligand interactions. The default is PLIP. Alternatively, ProLIF can be used.
177+
176178#### Command line example with default values
177179
178180 openmmdl analysis -t {path/to/topology} -d {path/to/trajectory} -n {Ligand_name}
@@ -239,7 +241,7 @@ This Project is based on the
239241[ url_latest_release ] : https://github.com/wolberlab/openmmdl/releases
240242[ url_ci_cd ] : https://github.com/wolberlab/OpenMMDL/actions/workflows/CI-CD.yml
241243[ url_codeql ] : https://github.com/wolberlab/OpenMMDL/actions/workflows/codeql.yml
242- [ url_docs ] : https://github.com/wolberlab/OpenMMDL/actions/workflows/codeql.yml
244+ [ url_docs ] : https://openmmdl.readthedocs.io/en/stable/
243245[ url_codecov ] : https://github.com/wolberlab/OpenMMDL/actions/workflows/codeql.yml
244246[ url_conda_forge ] : https://anaconda.org/conda-forge/openmmdl
245247[ url_rdkit ] : https://www.rdkit.org/
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