Functionality for deriving hierarchical scaffolds#5
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…net (for large datasets)
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This PR adds functionality by allowing for users to derive all unique scaffolds associated with input molecule(s), along with the corresponding distance/depth of each scaffold from its corresponding molecule(s). Below is an example image of the scaffolds/depths for a single molecule (Valium).
Note the usage of
contains_ringto prevent non-scaffold fragments from being written to output. I can't attach example outputs (.tsvfiles) to this PR, but will send an email with an example case.