Distance between two compounds is obtained using the euclidean distance between the two fingerprint vectors of the two compounds. https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0268-9
On Sat, 14 Mar 2020 at 16:24, Chris Swain via OpenBabel-discuss < openbabel-discuss@lists.sourceforge.net> wrote: > One of the tools is to calculate spectrophores > > Described in details here. > > https://open-babel.readthedocs.io/en/latest/Fingerprints/spectrophore.html > > I’ve tried this and this gives the following output > > ID_000002 1.49538 2.12033 1.7562 3.27156 4.92821 3.76685 3.61875 > 3.729173.76939 6.28893 6.30063 3.72489 2.83871 2.85013 10.5265 10.5304 > 15.5199 13.969411.3836 20.0744 16.3271 16.501 20.8502 15.5603 28.4983 > 31.3098 29.2032 24.146220.224 20.7701 6.87111 23.1492 21.7416 26.0935 > 9.92935 25.4605 0.9371 0.873542.92003 2.92001 0.822645 0.846267 0.396603 > 3.15673 1.981910.922839 0.768973 3.02225 > ID_000003 6.84965 6.85544 6.72281 6.48777 12.8201 7.05141 6.9188 > 10.509210.2884 13.2464 13.4809 10.6597 10.729 8.80592 12.2808 12.2669 > 19.0122 10.959 10.9159 18.9153 18.8156 17.8466 19.1632 15.8986 77.1334 > 88.843 73.3087 63.837371.6235 62.2845 31.3721 64.6271 66.3996 70.8296 > 43.6268 77.404 1.96881 1.815534.38761 4.86641 2.14023 2.06807 1.30172 > 4.25882 4.07622 2.78876 2.91516 4.7208 > ID_000004 2.09153 2.57848 3.0399 5.28119 7.0974 6.31162 4.99044 > 5.058176.08685 7.89896 9.2356 6.84507 1.6726 3.06771 11.507 11.5015 > 4.95658 5.794594.36526 14.4005 10.6234 6.90563 6.90318 11.5636 45.1809 > 70.8286 70.3362 87.037378.0632 85.3583 54.6045 87.5461 82.7769 101.74 > 94.1001 97.7448 1.58159 1.825885.28398 5.281 2.00404 2.0139 1.04747 > 5.43697 4.41786 2.00631 1.78719 4.85954 > > How does one use/search using these fingerprints? > > Cheers > Chris > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > -- Bakary
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