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Compound database and subsets generated by the fragment network for stage 3 of the PHIP2 SAMPL7 Challenge

<p>The fragment network&nbsp;provides a convenient way to filter-out compounds that are dissimilar to the input hit(s). Overall, this search algorithm requires a compound input and 3 parameters: 1- the number of graph traversals (hops), 2- number of changes in heavy atom count (hac), 3- number of changes in ring atoms counts (rac). &nbsp;Please, read the reference (Hall, Murray and Verdonk, 2017)&nbsp;for the specifics of the methods.</p>

ShareScore

44/100

Overall dataset sharing score

Score breakdown

These five areas show where the dataset supports — or may limit — practical reuse.

Stewardship
4
Harmonization
8
Access
20
Reuse readiness
8
Engagement
4