Qed plip - #56

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BenCree wants to merge 11 commits into

Commits on Aug 22, 2023

added rdkit QED to .toxicity() and added PLIP interaction analysis
BenCree
committed
b5ac747
added rdkit QED to .toxicity() and added PLIP interaction analysis
BenCree
committed
122612c

Commits on Sep 22, 2023

added interaction summary column to plip output
BenCree
committed
8280732

Commits on Oct 11, 2023

added plip as a dependency
BenCree
committed
edca9a6
added MDAnalysis to env.yml
BenCree
committed
051445c

Commits on Oct 17, 2023

editing plip function
BenCree
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0aace60

Commits on Nov 21, 2023

gitignore
BenCree
committed
d12a12a
Remove .idea from repository
BenCree
committed
715e726

Commits on Nov 30, 2023

cleaning up, removing MDAnalysis dependency
BenCree
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9a45ce2
adding back tutorial
BenCree
committed
d15bfa5

Commits on Dec 6, 2023

added rgroup_id to rgroups lirary.sdf & modified RGroupGrid to load the id property into the dataframe
BenCree
committed
4ef4111