Status and Future of the IUPAC InChI: context and use cases
We are holding a three day workshop at the NIH on 16-18 August 2017.
This conference / workshop builds on recent events to expand and prioritise future developments for the IUPAC InChI standard for chemical structure representation.
The event will include a mix of themed talks and working breakout sessions, finishing with summaries and actions.
Working groups will cover InChI extensions for organometallics, tautomerism, reactions, mixtures and large molecules amongst others. Applications and challenges for InChI implementation in QR codes and cross database resolvers will also be covered, as well as the challenges in chemical structure standardization and for open molecular file formats.
Please indicate in the event sign-up (info also here) if you would like to be a speaker - short talks around use cases especially welcome.
InChI v1.05 release
We were delighted to release the version 1.05 final release in January, which is available from our Downloads area.
In this version:
- support for chemical element numbers 113-118 was newly added;
- experimental support of InChI/InChIKey for simple regular single-strand polymers was implemented;
- experimental support of large molecules containing up to 32767 atoms was added;
- ability to read necessary for large molecules input files in Molfile V3000 format was added;
- provisional support for extended features of Molfile V3000 was added;
- InChI API Library was significantly updated; in particular, a novel API procedure for direct
conversion of Molfile input to InChI has been added; a whole new set of API procedures for both low and high-level operations (InChI extensible interface, IXA) has been added;
- the source code was significantly modified in order to ensure multi-thread execution safety of the InChI Library; several minor bugfixes/changes were made and several convenience options were added to the inchi-1 executable.
Many thanks to all involved in the preparation, testing and release of the new releases.
A full Project Director's Report is available on the website.
|
