The InChI algorithm does not number hydrogens. It numbers everything else. - Noe
On 21 July 2016 at 13:49, Noel O'Boyle <baoille...@gmail.com> wrote: > The InChI algorithm does not number hydrogens. It numbers everything else. > > - Noel > > On 21 July 2016 at 10:24, Richard Kidd <rich...@inchi-trust.org> wrote: >> >> Hi - please see query below from Milo. Anyone help with an answer? >> >> Thanks >> >> Richard >> >> ________________________________ >> Sent: 20 July 2016 02:49 >> To: InChI Trust info >> Subject: inchi numbering of pro-chiral protons >> >> What is the algorithm for numbering of pro-chiral protons? For example, the >> beta methylene protons in aspartic acid (protons on atom 1). These are non >> equivalent in NMR spectra. >> >> InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 >> >> Thanks, >> >> -- >> -- Milo >> =================================================== >> National Magnetic Resonance Facility at Madison >> An NIH-Supported Resource Center >> >> W. Milo Westler, Ph.D. >> >> NMRFAM Director >> Senior Scientist >> and >> Adjunct Professor >> Department of Biochemistry >> University of Wisconsin-Madison >> DeLuca Biochemistry Laboratories >> 433 Babcock Drive >> Rm B160D >> Madison, WI USA 53706-1544 >> EMAIL: m...@nmrfam.wisc.edu >> PHONE: (608)-263-9599 >> FAX: (608)-263-1722 >> ======================================================================= >> ======== >> >> ------------------------------------------------------------------------------ >> What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic >> patterns at an interface-level. Reveals which users, apps, and protocols are >> consuming the most bandwidth. Provides multi-vendor support for NetFlow, >> J-Flow, sFlow and other flows. Make informed decisions using capacity >> planning >> reports.http://sdm.link/zohodev2dev >> _______________________________________________ >> InChI-discuss mailing list >> inchi-disc...@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/inchi-discuss >> ------------------------------------------------------------------------------ What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic patterns at an interface-level. Reveals which users, apps, and protocols are consuming the most bandwidth. Provides multi-vendor support for NetFlow, J-Flow, sFlow and other flows. Make informed decisions using capacity planning reports.http://sdm.link/zohodev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
