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/*
* International Chemical Identifier (InChI)
* Version 1
* Software version 1.03
* June 15, 2010
*
* Originally developed at NIST
* Modifications and additions by IUPAC and the InChI Trust
*
* The InChI library and programs are free software developed under the
* auspices of the International Union of Pure and Applied Chemistry (IUPAC);
* you can redistribute this software and/or modify it under the terms of
* the GNU Lesser General Public License as published by the Free Software
* Foundation:
* http://www.opensource.org/licenses/lgpl-2.1.php
*/
*****
This is the release of the IUPAC International Chemical
Identifier with InChIKey, version 1, software version 1.03.
(http://www.iupac.org/projects/2000/2000-025-1-800.html
http://www.iupac.org/inchi).
This software supports both standard and non-standard InChI/InChIKey.
*****
This directory contains Python demo application illustrating how the InChI
library functions may be called from within Python. It has a simple Mol/SDfile
reader and produces InChI strings for a SD file and, optionally, generates
InChIKey.
Tested with Python 2.5.1 under MS Windows XP Pro SP, Python 2.5.4 under
Windows Vista 64, and Python 2.5.2 under Ubuntu 8.04.1 LTS.
It is assumed that under MS Windows the InChI library name is 'libinchi.dll'
while under Linux it is '/usr/lib/libinchi.so.1' (see readme.txt file in
INCHI_API/gcc_so_makefile sub-directory for the description of InChI software
library creation).
Note that this Python program should not be used as an InChI generator. The
code in this example is provided for illustrative purposes only. It does not
extensively check the input data and does not provide any diagnostic concerning
input structure(s). Due to its simplicity, this SDfile reader cannot interpret
correctly some of molfile features properly interpreted by inchi-1.
Usage
-----
make_inchi.py [options]
Options:
-h, --help show this help message and exit
-i INPUT, --input=INPUT
name of input SD file (required)
-o OUTPUT, --output=OUTPUT
name of output file (default=inchi_out.txt)
-l LOG, --log=LOG name of log file (errors/warnings; default=stdout)
-s START_RECORD, --start_record=START_RECORD
starting number of record to be converted
-e END_RECORD, --end_record=END_RECORD
number of the last record to be converted
-x, --aux print auxilary info
-k, --key calculate InChIKey
-z, --xtra calculate extra hash complementing InChIKey
-p INCHI_OPTIONS, --inchi_options=INCHI_OPTIONS
string with InChI options
=========
FILES
=========
readme.txt This file
make_inchi.py Python demo app, main program
PyINCHI.py Python interface to INCHI library
lightsdf.py Light SDF reader: parses SD file records and collects
information
libinchi.dll dynamic-link InChI library
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