Hydrogen Atom Transfer Plugin for KIMMDY
Project description
HAT reaction plugin
Introduction
Plugin for KIMMDY to perform hydrogen atom transfer reactions. Loads a trained tensorflow model to predict energy barriers.
Installation
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pip install -e ./or for development:pip install -r requirements.txt- Lint with black
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kimmdy_hat-0.1.1-py3-none-any.whl
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Provenance
The following attestation bundles were made for kimmdy_hat-0.1.1-py3-none-any.whl:
Publisher:
publish.yml on graeter-group/kimmdy-hat
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refs/heads/main - Owner: https://github.com/graeter-group
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