Metadata-Version: 2.4
Name: simutools
Version: 0.0.1
Summary: Tools for molecular simulation.
Author-email: Yan Xiang <yan.xiang@duke.edu>
License: MIT
Project-URL: source, https://github.com/xiangyan93/simutools
Project-URL: PyPi, https://pypi.org/project/simutools/
Keywords: chemistry,machine learning,molecular property prediction,marginalized graph kernel,drug discovery
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.12
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: rdkit==2023.9.6
Requires-Dist: mdanalysis
Requires-Dist: typed-argument-parser
Dynamic: license-file

# simutools
Tools for molecular dynamics simulation.


```commandline
conda install -c conda-forge acpype
conda install -c conda-forge packmol
pip install simutools
```
