The source code for filter-it is open. Also it's documented. http://silicos-it.be.s3-website-eu-west-1.amazonaws.com/software/filter-it/1.0.2/filter-it.html#logs
On Fri, 23 Nov 2018, 13:15 Leif Peterson <leifepeter...@sbcglobal.net wrote: > I changed it to an X and might try x since results are off a little. some > compounds also result in large differences in LogS compared with Silicos-IT > method. it would be nice if there was a .NET implementation of > CalcDesc(), but with 4-5 of the LogP variants and LogS values generated at > SwissADME. I should be able to obtain identical values of the Silicos-IT > values of LogS provided at SwissADME, but I am off slightly. They never > replied on how they prep molecules before LogS. > > Get Outlook for Android <https://aka.ms/ghei36> > > > > > On Wed, Nov 21, 2018 at 1:32 AM -0600, "Craig James" < > cja...@emolecules.com> wrote: > > See: >> >> http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html >> >> Look at the first section, "4.1 SMARTS Atomic Primitives" section. Both >> "x" and "X" are valid, but not with spaces. >> >> Craig >> >> On Tue, Nov 20, 2018 at 9:21 AM Leif Peterson < >> outlook_ea1c3adb71ba7...@outlook.com> wrote: >> >>> I am using OB and SmartsPattern fetching in 2D compounds, and need to >>> fetch a published SMARTS which looks like the following: >>> >>> [CX4;H]([#6 × 4,c,F,Cl,Br,I])([#6 × 4,c,F,Cl,Br,I])[#6 × 4,c,F,Cl,Br,I] >>> >>> and there are actually spaces around the × symbols between the 6 and 4. >>> >>> Question is, should I change this multiplication notation to a lower >>> case "x", delete the spaces, or really use some sort of ASCII symbol which >>> represents multiplication? I didn't see a multiplication symbol anywhere in >>> the Daylight SMARTS description. >>> >>> >>> _______________________________________________ >>> OpenBabel-discuss mailing list >>> OpenBabel-discuss@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >>> >> >> >> -- >> --------------------------------- >> Craig A. James >> Chief Technology Officer >> eMolecules, Inc. >> --------------------------------- >> > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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