M-Chem front-end: convert PDB to SQLite-DB formatted force-field parameters
Project description
mchem
M-Chem front-end: convert PDB structures to SQLite-DB formatted force-field parameters for downstream workflows.
The HTML reference (API, examples, and usage) is published automatically from the master branch. After the first successful deploy, open the badge above or go to https://ericwang6.github.io/mchem_tools/.
Local development
Install with test dependencies:
pip install -e ".[dev]"
Run the CLI (see --help for options):
mchem-tools
Building the docs locally
pip install -e ".[docs]"
cd docs && make html
Then open docs/_build/html/index.html in your browser.
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