/*
 * 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