Fwd: InChI Software version 1.05

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Fwd: InChI Software version 1.05

Noel O'Boyle
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
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<[hidden email]>

Dear Colleagues

InChI Software version 1.05 is now available for review, from the
InChI Trust website:


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



Dr A D McNaught

Secretary, InChI Trust


Secretary, IUPAC Division VIII InChI Subcommittee


8 Cavendish Avenue

Cambridge CB1 7US, UK

e-mail:  [hidden email]


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