Dear Allen, On Wed, 30 Aug 2023 at 01:24, Chong Kim San Allen via Cdk-user < cdk-user@lists.sourceforge.net> wrote:
> I am wondering if you can tell me which fingerprints generate unfolded > features and if there is a table of the subgraphs that represents these > features for these fingerprints? > I would recommend doing this: - make a set of compounds which all hit the particular bin - for these, find the maximal common substructure You can do this visually and algorithmically (depending on your use case). With kind regards, Egon -- Inherited disorders can be hard to interpret when multiple biomarkers are involved. A network approach can help bring insight: https://doi.org/10.1186/s13023-023-02683-9 -- E.L. Willighagen Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Blog: https://chem-bla-ics.blogspot.com/ Mastodon: https://scholar.social/@egonw PubList: https://orcid.org/0000-0001-7542-0286
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