[OpenBabel-Devel] Fwd: InChI Software version 1.05

[Noel O'B. <bao...@gm...>]

New InChI just released.


---------- Forwarded message ----------
From: Alan McNaught <mcn...@nt...>
Date: 6 October 2016 at 09:30
Subject: InChI Software version 1.05
To: Achim Zielesny <ach...@fh...>, Albert
Sickmann <in...@is...>, Alex Clark <ac...@mo...>, Alex
Tropsha <ale...@un...>, Alexander Kos
<ale...@ak...>, Aniko Simon <ani...@si...>,
Chris Reed <chr...@uc...>, Christopher Southan
<cds...@ho...>, Dana Roth <dz...@li...>, David
Wild <dj...@in...>, Dusanka Janezic <du...@cm...>, Egon
Willighagen <ego...@gm...>, Gregor Fels <fe...@up...>,
Henry Rzepa <h....@ic...>, Ian Bruno <br...@cc...>, Igor
Tetko <it...@ea...>, Iwona Weidlich <iwe...@co...>, Jan
Holst Jensen <ja...@bi...>, Jeremy Frey
<j.g...@so...>, Jiri Jirat <jir...@vs...>, John Irwin
<ji...@gm...>, Jonathan Goodman <jm...@ca...>, Leah Rae
McEwen <lr...@co...>, Mark Musen <mu...@st...>, Martin
Braendle <bra...@ch...>, Martin Post
<jul...@xs...>, Michael Conley <mc...@le...>,
Mitch Miller <mit...@th...>, Muthukumarasamy
Karthikeyan <kar...@gm...>, Nicole Jung <nic...@ki...>,
Noel O'Boyle <bao...@gm...>, Oliver Fiehn
<of...@uc...>, Peter Johnson <a.p...@nt...>,
Peter Strickland <ps...@iu...>, Robert Belford <reb...@ua...>,
Robert Glen <rc...@ca...>, Robert Lancashire
<rob...@uw...>, Roberto Cao <ca...@fq...>, Roger
Sayle <ro...@ne...>, Rudy Potenzone
<ru...@sc...>, Stephen Creager <sc...@cl...>, Steve
Bachrach <sba...@tr...>, Thomas Engel
<Tho...@cu...>, Tony Hopfinger
<hop...@gm...>, Ulrich Jordis <ulr...@tu...>,
Wolf-Dietrich Ihlenfeldt <wd...@xe...>, Wolfram Koch
<W....@gd...>


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:  al...@in...

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