Add legacy release version 1.05

IUPAC-InChI · Jan 8, 2024 · 745755e · 745755e
1 parent 07b97fe
commit 745755e
Show file tree

Hide file tree

Showing 332 changed files with 190,379 additions and 258,372 deletions.
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -1,5 +1,27 @@
 # Changelog
 
+## v1.05 release 2017-02-04
+
+### Added
+
+- Support for chemical element numbers 113-118 (see release notes for detailed information)
+- Experimental support of InChI/InChIKey for regular single-strand polymers (see release notes for detailed information)Several minor bugfixes is necessary for treating large molecules (previous versions supported only V2000 format limited to not more than 1000 atoms).
+- Provisional support for extended features of Molfile V3000
+- API procedure for direct conversion of Molfile input to InChI, as well as demo program illustrating its use
+- New set of API procedures for both low and high-level operations (InChI extensible interface, IXA), as well as a demo program illustrating its use
+- Convience options added to inchi-1 executable
+- New optin `Large Molecules` instructs inchi-1 executable to accept molecules containing more than 1024 (but less than 32767) atoms
+- A new option `Polymers` instructs inchi-1 executable to accept polymer data in input V2000 Molfiles
+- The new option "Output at Error an empty InChI", `OutErrInChI` (`/OutErrInChI` under Windows, `-OutErrInChI` under Linux) instructs inchi-1 executable to output empty InChI and corresponding InChIKey if error occurs (default behaviour is output nothing)
+- Option `Record:N` (`/Record:N` under Windows, `-Record:N` under Linux) instructs inchi-1 executable to process only the N-th record of the input file in SDF format
+
+### Changed
+
+- Implementation of wildcard expansion in "Allow Multiple Input (AMI) mode" (like in `inchi-1 /AMI *.mol`) under Windows is improved, in order to tolerate possible large expansion volumes
+- Source code was significantly changed in order to ensure multithread execution safety of the InChI library
+- Several minor changes (including refactoring)
+- Updated documentation
+
 ## v1.04 release 2011-10-12
 
 ### Added

diff --git a/INCHI-1-BIN/linux/32bit/inchi-1-32.gz b/INCHI-1-BIN/linux/32bit/inchi-1-32.gz
diff --git a/INCHI-1-BIN/linux/32bit/inchi-1.gz b/INCHI-1-BIN/linux/32bit/inchi-1.gz
diff --git a/INCHI-1-BIN/linux/64bit/inchi-1.gz b/INCHI-1-BIN/linux/64bit/inchi-1.gz
diff --git a/INCHI-1-BIN/readme.txt b/INCHI-1-BIN/readme.txt
@@ -1,105 +1,52 @@
 /*
  * International Chemical Identifier (InChI)
  * Version 1
- * Software version 1.04
- * September 9, 2011
+ * Software version 1.05
+ * January 27, 2017
  *
  * The InChI library and programs are free software developed under the
  * auspices of the International Union of Pure and Applied Chemistry (IUPAC).
- * Originally developed at NIST. Modifications and additions by IUPAC 
- * and the InChI Trust.
+ * Originally developed at NIST. 
+ * Modifications and additions by IUPAC and the InChI Trust.
+ * Some portions of code were developed/changed by external contributors
+ * (either contractor or volunteer) which are listed in the file 
+ * 'External-contributors' included in this distribution.
  *
  * IUPAC/InChI-Trust Licence No.1.0 for the 
- * International Chemical Identifier (InChI) Software version 1.04
+ * International Chemical Identifier (InChI) 
  * Copyright (C) IUPAC and InChI Trust Limited
  * 
  * This library is free software; you can redistribute it and/or modify it 
  * under the terms of the IUPAC/InChI Trust InChI Licence No.1.0, 
  * or any later version.
  * 
  * Please note that this library is distributed WITHOUT ANY WARRANTIES 
- * whatsoever, whether expressed or implied.  See the IUPAC/InChI Trust 
- * Licence for the International Chemical Identifier (InChI) Software 
- * version 1.04, October 2011 ("IUPAC/InChI-Trust InChI Licence No.1.0") 
- * for more details.
+ * whatsoever, whether expressed or implied.  
+ * See the IUPAC/InChI-Trust InChI Licence No.1.0 for more details.
  * 
  * You should have received a copy of the IUPAC/InChI Trust InChI 
  * Licence No. 1.0 with this library; if not, please write to:
  * 
  * The InChI Trust
- * c/o FIZ CHEMIE Berlin
+ * 8 Cavendish Avenue
+ * Cambridge CB1 7US
+ * UK
  *
- * Franklinstrasse 11
- * 10587 Berlin
- * GERMANY
- *
- * or email to: ulrich@inchi-trust.org.
+ * or e-mail to alan@inchi-trust.org
  * 
  */
 
 
-
-This directory includes 'command line' InChI executable and InChI API library binaries.
-The 32 and 64 bit versions are supplied for both Windows and Linux. 
+This directory contains binaries of command line InChI executable (inchi-1) 
+and InChI API library (libinchi). The 32 and 64 bit versions are supplied 
+for both Windows and Linux. 
 
 Also included is winchi-1.exe, a graphical Windows application
 (directory 'windows'; a 32 bit version which will also run under 64 bit Windows).
 
+Note that:
 
-=========
-  FILES 
-=========
-
-readme.txt                          This file
-
-WINDOWS                             SUB-DIRECTORY
-    winchi-1.exe                    InChI graphical Windows application 
-
-    32BIT                           SUB-DIRECTORY
-        inchi-1.exe                 InChI stand-alone command line executable, 32 bit
-
-        DLL                         SUB-DIRECTORY
-            libinchi.dll            InChI dynamic-link library, 32 bit
-
-    64BIT                           SUB-DIRECTORY
-        inchi-1.exe                 InChI stand-alone command line executable, 64 bit
-
-        DLL                         SUB-DIRECTORY
-            libinchi.dll            InChI dynamic-link library, 64 bit
-
-LINUX                               SUB-DIRECTORY
-
-    32BIT                           SUB-DIRECTORY
-        inchi-1.gz                  InChI stand-alone command line executable, 32 bit; gzipped
-
-        SO                          SUB-DIRECTORY
-            libinchi.so.1.04.00.gz  shared library for InChI API, 32 bit; gzipped
-
-    64BIT                           SUB-DIRECTORY
-        inchi-1.gz                  InChI stand-alone command line executable, 64 bit; gzipped
-
-        SO                          SUB-DIRECTORY
-            libinchi.so.1.04.00.gz  shared library for InChI API, 64 bit; gzipped
-
-
-
-Note-1. InChI stand-alone executable inchi-1[.exe] does not require dll/so libraries.
-
-Note-2. Example programs which use InChI API library for both Windows (dll) and Linux (so)
-are supplied in INCHI-1-API/InChI_API section of this distribution package.
-There are examples for C ('inchi_main' application, see projects for MS Visual Studio 2008 'vc9' 
-and gcc 'gcc_so_makefile' ) and Python ('python_sample'). Also supplied ther
-are InChI API library sorce codes and related MS Visual Studio 2008/gcc projects.
-
-Note-3. To use the shared library, you may wish to create 'libinchi.so.1' 
-as a symbolic link to 'libinchi.so.1.04.00'
-
-
-
-=========
-  LINKS
-=========
+* InChI stand-alone executable inchi-1[.exe] does not require InChI dll/so libraries.
 
-IUPAC                   http://www.iupac.org/inchi
-InChI Trust             http://www.inchi-trust.org                                      
-InChI discussion group  https://lists.sourceforge.net/lists/listinfo/inchi-discuss
+* To use the shared library, you may wish to create 'libinchi.so.1' as a symbolic link 
+  to 'libinchi.so.1.05.00'
diff --git a/INCHI-1-BIN/windows/32bit/dll/libinchi.dll b/INCHI-1-BIN/windows/32bit/dll/libinchi.dll
diff --git a/INCHI-1-BIN/windows/32bit/inchi-1.exe b/INCHI-1-BIN/windows/32bit/inchi-1.exe
diff --git a/INCHI-1-BIN/windows/64bit/dll/libinchi.dll b/INCHI-1-BIN/windows/64bit/dll/libinchi.dll
diff --git a/INCHI-1-BIN/windows/64bit/inchi-1.exe b/INCHI-1-BIN/windows/64bit/inchi-1.exe
diff --git a/INCHI-1-BIN/windows/winchi-1.exe b/INCHI-1-BIN/windows/winchi-1.exe
diff --git a/INCHI-1-DOC/External-contributors.pdf b/INCHI-1-DOC/External-contributors.pdf
diff --git a/INCHI-1-DOC/InChI_API_Reference.pdf b/INCHI-1-DOC/InChI_API_Reference.pdf
diff --git a/INCHI-1-DOC/InChI_TechMan.pdf b/INCHI-1-DOC/InChI_TechMan.pdf
diff --git a/INCHI-1-DOC/InChI_UserGuide.pdf b/INCHI-1-DOC/InChI_UserGuide.pdf
diff --git a/INCHI-1-DOC/RelNotes.pdf b/INCHI-1-DOC/RelNotes.pdf
diff --git a/INCHI-1-DOC/readme.txt b/INCHI-1-DOC/readme.txt
@@ -1,70 +1,49 @@
 /*
  * International Chemical Identifier (InChI)
  * Version 1
- * Software version 1.04
- * September 9, 2011
+ * Software version 1.05
+ * January 27, 2017
  *
  * The InChI library and programs are free software developed under the
  * auspices of the International Union of Pure and Applied Chemistry (IUPAC).
- * Originally developed at NIST. Modifications and additions by IUPAC 
- * and the InChI Trust.
+ * Originally developed at NIST. 
+ * Modifications and additions by IUPAC and the InChI Trust.
+ * Some portions of code were developed/changed by external contributors
+ * (either contractor or volunteer) which are listed in the file 
+ * 'External-contributors' included in this distribution.
  *
  * IUPAC/InChI-Trust Licence No.1.0 for the 
- * International Chemical Identifier (InChI) Software version 1.04
+ * International Chemical Identifier (InChI) 
  * Copyright (C) IUPAC and InChI Trust Limited
  * 
  * This library is free software; you can redistribute it and/or modify it 
  * under the terms of the IUPAC/InChI Trust InChI Licence No.1.0, 
  * or any later version.
  * 
  * Please note that this library is distributed WITHOUT ANY WARRANTIES 
- * whatsoever, whether expressed or implied.  See the IUPAC/InChI Trust 
- * Licence for the International Chemical Identifier (InChI) Software 
- * version 1.04, October 2011 ("IUPAC/InChI-Trust InChI Licence No.1.0") 
- * for more details.
+ * whatsoever, whether expressed or implied.  
+ * See the IUPAC/InChI-Trust InChI Licence No.1.0 for more details.
  * 
  * You should have received a copy of the IUPAC/InChI Trust InChI 
  * Licence No. 1.0 with this library; if not, please write to:
  * 
  * The InChI Trust
- * c/o FIZ CHEMIE Berlin
+ * 8 Cavendish Avenue
+ * Cambridge CB1 7US
+ * UK
  *
- * Franklinstrasse 11
- * 10587 Berlin
- * GERMANY
- *
- * or email to: ulrich@inchi-trust.org.
+ * or e-mail to alan@inchi-trust.org
  * 
  */
 
 
-
 This directory contains documentation related to InChI/InChIKey 
-identifiers, v. 1, and InChI/InChIKey software v. 1.04 (2011).
-
-
-=========
-  FILES 
-=========
+identifiers, v. 1, and InChI/InChIKey software v. 1.05 (Winter 2017).
 
-readme.txt                  This file
-
-RelNotes.pdf                Release Notes for InChI software v. 1.04	 
 
+RelNotes.pdf                Release Notes
 InChI_UserGuide.pdf         InChI User's Guide
-
 InChI_API_Reference.pdf     InChI API Reference
-
 InChI_TechMan.pdf           InChI Technical Manual
-
-
-
-
-
-=========
-  LINKS
-=========
-
-IUPAC                   http://www.iupac.org/inchi
-InChI Trust             http://www.inchi-trust.org                                      
-InChI discussion group  https://lists.sourceforge.net/lists/listinfo/inchi-discuss
+External-contributors.pdf   List of external contributors (other than InChITrust) 
+                            who specifically contributed to this release