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CHANGELOG.md

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Changelog

v1.04 release 2011-10-12

Added

  • Support for chemical element numbers 105-112 (see release notes for detailed information)
  • Possibilty of processing mult iple input files at a single run added to inchi-executable (both on Windows and Linux versions); common file name wildcards are recognized

Changed

  • Software licence changed from GNU Lesser General Public Licence (LGPL) version 2.1 to the more permissive IUPAC/InChI-Trust Licence for International Chemical Identifier (InChI) Software version 1.04, September 2011 ("IPUCA/InChI-Trust Licence No. 1.0")
  • Standard valences for No, Lr, and Rf were updated
  • Several minor changes in source code

Removed

  • Removed support for CML input files and related source code
  • Removed unnecessary dependence of the inchi-1 executable for Windows on Microsoft run-time dynamic libraries was eliminated

Fixed

  • Fixed bug in the normalization procedure for some structures (containing a radical at an atom in an aromatic ring) which may result in different InChI strings for the same molecule, depending on the original order of the atomic numbers; this fix repairs the issue reported Dmitry Pavlov, SciTouch

v1.03 release 2010-06-15

Added

  • New command line option SLUUD to distinguish stereo labels 'u' for "unknown" and '?' for "undefined"
  • Experimental new line options KET and 15T provide access to advanced tautomerism detection; /Ket (-Ket under Linux) for keto-enol tautomerism; /15T (-15T under Linux) for 1,5-tautomerism
  • New structure perception option NEWPSOFF points both ends of wedge bonds to stereocenters
  • New structure perception option DoNotAddH makes all hydrogens in input structure explicit
  • New structure perception option SNon to ignore stereo
  • New structure perception option SRel/SRac to use relative/racemic stereo
  • New structure perception option SUCF to use chiral flag in MOL/SD file record: if On - use absolute stereo, Off - relative
  • New InChI creation option SUU to always indicate unknown/undefined stereo
  • New InChI creation option RecMet to include reconnected metals in results
  • New InChI creation option FixedH to include "Fixed H layer"
  • New command line option SaveOpt allows to append non-standard InChI string wih saved InChI creation options
  • New command line option XHash1 allows to output the res of 256-bit SHA-2 signature for 1st block
  • New command line option XHash2 allows to output the res of 256-bit SHA-2 signature for 2nd block

Changed

  • For InChI2InChI conversion generating standard InChI strings out of standard ones is disabled; conversion to non-standard ones is allowed (see release notes for detailed information)
  • Minor technical clarification is made in references to GNU Lesser General Public License, LGPL
  • Source code of CML reade is published with InChI package, as free software under the same LGPL licence as InChI itself, thanks to Peter Murray-Rust and Simon (Billy) Tyrell, Unilever Centre for Molecular Sciences Informatics, University of Cambridge, UK

Fixed

  • Fixed bug in normalization procedure for some structures (containing N2(+) fragment) which may result in producing different InChI strings for the same molecule, depending on original order of the atomic numbers - thanks to Timo Boehme
  • Fixed bug in normalization for structures containing positively charged tetra-coordinated phosphorus (or sulfur) connected to the negatively charged oxygen - thanks to Hinnerk Rey
  • Fixed bug in treating stereochemistry of allenes with non-carbon substituents - thanks to Burt Leland

v1.02 release 2008-09-15

Added

  • Introduced Standard InChI and Standard InChI Key (for detailed information see release notes)
  • Added command line option InpAux for use in combination with option STDIO if the input stream contains structure(s) in AuxInfo form

Fixed

  • Fixed missing "fixed-H" iso segement in case of single removed D(+)
  • Fixed bug at reading InChI
  • Fixed "DALKE_BUGS" (see https://sourceforge.net/p/inchi/mailman/inchi-discuss/thread/028b01c77cac%24c721f8e0%248801a8c0@xempc3/ for detailed information) - Thanks to A. Dalke
  • Fixed bug that leads to missed charge in some cases when /o is present
  • Fixed bug of i2i conversion SAbs-->(SRel||Srac)
  • Fixed bug of i2i conversion (missed empty /t)
  • Fixed bug of i2i conversion (missed repeating /s in FI after F for multi-component case)
  • Fixed bug that in some cases (dependent on ordering numbers), moving a charge from terminal H to heavy atom resulted in neutralizing H but not adjusting charge of heavy atom
  • Fixed bug which leads for different InChI on atomic permitations for systems containing radical at atom in aromatic ring

v1.01 release 2005-04

Added

  • New command line option InChI2InChI checks input InChI string for significatn syntax errors, may remove layers, result is an InChI string (for detailed information see release notes)
  • New command line option InChI2Struct converts input InChI into a 0D structure (for detailed information see release notes)
  • New command line option SPXYZ treats Phosphines as stereogenic
  • New command line option SAsXYZ treats Arsines as stereogenic
  • New command line option FixSp3bug or FB activates fixes of two known bugs in stereochemical sp3(/t) segement

Fixed

  • Several bugs have been fixed, most of the bugs were discussed at InChI-discuss (https://lists.sourceforge.net/lists/listinfo/inchi-discuss)
  • Fixed bug that a stereocenter connected by 3 bonds in a 2D structure could be undected if an average bind length is greater than 20
  • Fixed bug that a parity of a stereocenter connected by 4 bonds in a 2D structure such that a stereobond exactly overlaps with another single bond may become “undefined” depending on the order of the atoms in the structure