Sorry, this was probably a duplicate. See the other thread. Egon
On Sat, 2 Sept 2023 at 10:27, Chong Kim San Allen via Cdk-user < cdk-user@lists.sourceforge.net> wrote: > Dear Helpdesk, > > > > I have used CDK to generate the Extended Fingerprints for a couple of > compounds and I found that certain features are common among my compounds. > For example, “14” keeps showing up. I would like to know what is “14”? Is > it a chemical substructure? The default size for Extended Fingerprint is > 1024 so I was wondering if there is a way to figure out what each of the > 1024 features represents. > > > > Similarly, if I generated ECFP6 which has 2^32 features (count version), > is there a way for me to figure out what each of those features are? If a > feature appears to have a high count and I wanted to figure out what this > feature was, is there a command I can use to find out what that feature > represents? > > > > Thanks in advance for your help. > > > > Best, > Allen > > > ------------------------------ > > CONFIDENTIALITY: This email is intended solely for the person(s) named and > may be confidential and/or privileged. If you are not the intended > recipient, please delete it, notify us and do not copy, use, or disclose > its contents. > Towards a sustainable earth: Print only when necessary. Thank you. > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user > -- 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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