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updated rdkit fragment/descriptor list #306

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merged 1 commit into from
Nov 6, 2023

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simonsung06
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@simonsung06 simonsung06 commented Oct 27, 2023

The descriptors list for RDKit was changed recently therefore the indexes for the fragments in the list also changed. The number and type of fragments did not change; just that additional descriptors were added to RDKit.

Updated code so that it is more robust against these RDKit changes

@simonsung06 simonsung06 requested a review from jduerholt October 27, 2023 23:47
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Looks good to me. Thx!

@jduerholt jduerholt merged commit 6d779ea into main Nov 6, 2023
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@jduerholt jduerholt deleted the hotfix/update-rdkit-fragment-list branch November 6, 2023 14:13
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2 participants