Fwd: InChI Software version 1.05

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Fwd: InChI Software version 1.05

Noel O'Boyle
Administrator
New InChI just released.


---------- Forwarded message ----------
From: Alan McNaught <[hidden email]>
Date: 6 October 2016 at 09:30
Subject: InChI Software version 1.05
To: Achim Zielesny <[hidden email]>, Albert
Sickmann <[hidden email]>, Alex Clark <[hidden email]>, Alex
Tropsha <[hidden email]>, Alexander Kos
<[hidden email]>, Aniko Simon <[hidden email]>,
Chris Reed <[hidden email]>, Christopher Southan
<[hidden email]>, Dana Roth <[hidden email]>, David
Wild <[hidden email]>, Dusanka Janezic <[hidden email]>, Egon
Willighagen <[hidden email]>, Gregor Fels <[hidden email]>,
Henry Rzepa <[hidden email]>, Ian Bruno <[hidden email]>, Igor
Tetko <[hidden email]>, Iwona Weidlich <[hidden email]>, Jan
Holst Jensen <[hidden email]>, Jeremy Frey
<[hidden email]>, Jiri Jirat <[hidden email]>, John Irwin
<[hidden email]>, Jonathan Goodman <[hidden email]>, Leah Rae
McEwen <[hidden email]>, Mark Musen <[hidden email]>, Martin
Braendle <[hidden email]>, Martin Post
<[hidden email]>, Michael Conley <[hidden email]>,
Mitch Miller <[hidden email]>, Muthukumarasamy
Karthikeyan <[hidden email]>, Nicole Jung <[hidden email]>,
Noel O'Boyle <[hidden email]>, Oliver Fiehn
<[hidden email]>, Peter Johnson <[hidden email]>,
Peter Strickland <[hidden email]>, Robert Belford <[hidden email]>,
Robert Glen <[hidden email]>, Robert Lancashire
<[hidden email]>, Roberto Cao <[hidden email]>, Roger
Sayle <[hidden email]>, Rudy Potenzone
<[hidden email]>, Stephen Creager <[hidden email]>, Steve
Bachrach <[hidden email]>, Thomas Engel
<[hidden email]>, Tony Hopfinger
<[hidden email]>, Ulrich Jordis <[hidden email]>,
Wolf-Dietrich Ihlenfeldt <[hidden email]>, Wolfram Koch
<[hidden email]>


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:  [hidden email]

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