Qed plip#56

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BenCree wants to merge 11 commits intomasterfrom

Commits on Aug 22, 2023

added rdkit QED to .toxicity() and added PLIP interaction analysis
BenCree
committed
added rdkit QED to .toxicity() and added PLIP interaction analysis
BenCree
committed

Commits on Sep 22, 2023

added interaction summary column to plip output
BenCree
committed

Commits on Oct 11, 2023

Commits on Oct 17, 2023

editing plip function
BenCree
committed

Commits on Nov 21, 2023

Commits on Nov 30, 2023

Commits on Dec 6, 2023

added rgroup_id to rgroups lirary.sdf & modified RGroupGrid to load the id property into the dataframe
BenCree
committed