added rdkit QED to .toxicity() and added PLIP interaction analysis - Githubissues

cole-group / FEgrow

An Open-Source Molecular Builder and Free Energy Preparation Workflow

https://cole-group.github.io/FEgrow/

MIT License

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added rdkit QED to .toxicity() and added PLIP interaction analysis #50

Closed BenCree closed 10 months ago

BenCree commented 1 year ago

tested by running .tutorial.py