New InChI just released.
---------- Forwarded message ---------- From: Alan McNaught <[email protected]> Date: 6 October 2016 at 09:30 Subject: InChI Software version 1.05 To: Achim Zielesny <[email protected]>, Albert Sickmann <[email protected]>, Alex Clark <[email protected]>, Alex Tropsha <[email protected]>, Alexander Kos <[email protected]>, Aniko Simon <[email protected]>, Chris Reed <[email protected]>, Christopher Southan <[email protected]>, Dana Roth <[email protected]>, David Wild <[email protected]>, Dusanka Janezic <[email protected]>, Egon Willighagen <[email protected]>, Gregor Fels <[email protected]>, Henry Rzepa <[email protected]>, Ian Bruno <[email protected]>, Igor Tetko <[email protected]>, Iwona Weidlich <[email protected]>, Jan Holst Jensen <[email protected]>, Jeremy Frey <[email protected]>, Jiri Jirat <[email protected]>, John Irwin <[email protected]>, Jonathan Goodman <[email protected]>, Leah Rae McEwen <[email protected]>, Mark Musen <[email protected]>, Martin Braendle <[email protected]>, Martin Post <[email protected]>, Michael Conley <[email protected]>, Mitch Miller <[email protected]>, Muthukumarasamy Karthikeyan <[email protected]>, Nicole Jung <[email protected]>, Noel O'Boyle <[email protected]>, Oliver Fiehn <[email protected]>, Peter Johnson <[email protected]>, Peter Strickland <[email protected]>, Robert Belford <[email protected]>, Robert Glen <[email protected]>, Robert Lancashire <[email protected]>, Roberto Cao <[email protected]>, Roger Sayle <[email protected]>, Rudy Potenzone <[email protected]>, Stephen Creager <[email protected]>, Steve Bachrach <[email protected]>, Thomas Engel <[email protected]>, Tony Hopfinger <[email protected]>, Ulrich Jordis <[email protected]>, Wolf-Dietrich Ihlenfeldt <[email protected]>, Wolfram Koch <[email protected]> Dear Colleagues InChI Software version 1.05 is now available for review, from the InChI Trust website: http://www.inchi-trust.org/downloads105/ Enhancements in this new version include the following: support for chemical elements numbers 113-118; experimental support of InChI/InChIKey for simple regular single-strand polymers; experimental support of large molecules containing up to 32767 atoms; ability to read necessary for large molecule input files in Molfile V3000 format; provisional support for extended features of Molfile V3000; significant updating of the InChI API Library; in particular, a novel API procedure for direct conversion of Molfile input to InChI and a new set of API procedures for both low and high-level operations (InChI extensible interface, IXA); significant modification of the source code in order to ensure multi-thread execution safety of the InChI Library; several minor bugfixes/changes; several convenience options added to the inchi-1 executable. Comments by Friday November 4th, please. Best wishes Alan ************************************************************* Dr A D McNaught Secretary, InChI Trust www.inchi-trust.org Secretary, IUPAC Division VIII InChI Subcommittee http://iupac.org/who-we-are/divisions/division-details/?body_code=802 8 Cavendish Avenue Cambridge CB1 7US, UK e-mail: [email protected] ************************************************************* ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, SlashDot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
