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 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. ---------------------------------
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