Front Matter

Copyright 1997-2017 OpenEye Scientific Software, Santa Fe, New Mexico. All rights reserved. ROCS and Grapheme are registered trademarks of OpenEye Scientific Software, Inc.

This material contains proprietary information of OpenEye Scientific Software. Use of copyright notice is precautionary only and does not imply publication or disclosure.

The information supplied in this document is believed to be true but no liability is assumed for its use or the infringement of the rights of others resulting from its use. Information in this document is subject to change without notice and does not represent a commitment on the part of OpenEye Scientific Software.

This package is sold/licensed/distributed subject to the condition that it shall not, by way of trade or otherwise, be lent, re-sold, hired out or otherwise circulated without OpenEye Scientific Software’s prior consent, in any form of packaging or cover other than that in which it was produced. No part of this manual or accompanying documentation, may be reproduced, stored in a retrieval system on optical or magnetic disk, tape, CD, DVD or other medium, or transmitted in any form or by any means, electronic, mechanical, photocopying recording or otherwise for any purpose other than for the purchaser’s personal use without a legal agreement or other written permission granted by OpenEye.

This product should not be used in the planning, construction, maintenance, operation or use of any nuclear facility nor the flight, navigation or communication of aircraft or ground support equipment. OpenEye Scientific Software, shall not be liable, in whole or in part, for any claims arising from such use, including death, bankruptcy or outbreak of war.

Windows is a registered trademark of Microsoft Corporation. Apple, OS X, macOS, and Macintosh are registered trademarks of Apple Inc. UNIX is a registered trademark of the Open Group. Linux is a registered trademark of Linus Torvalds. Red Hat is a registered trademark of Red Hat, Inc. SUSE, SLED and SLES are registered trademarks of Novell, Inc. Ubuntu is a registered trademark of Canonical Ltd.

SYBYL is a registered trademark of Certara, L.P. MDL, BIOVIA and ISIS are registered trademarks of Dassault Systemes and/or its affiliates. SMARTS, and SMIRKS are registered trademarks of Daylight Chemical Information Systems, Inc. MacroModel is a registered trademark of Schrodinger, LLC.

Python is a registered trademark of the Python Software Foundation. Django is a registered trademark of the Django Software Foundation. Java is a registered trademark of Oracle and/or its affiliates.

Other products and software packages referenced in this document are trademarks and registered trademarks of their respective vendors or manufacturers.

Sample Code

For all of the code examples and samples within this document, the following terms of use apply:

(C) 2017 OpenEye Scientific Software Inc. All rights reserved.

TERMS FOR USE OF SAMPLE CODE The software below ("Sample Code") is
provided to current licensees or subscribers of OpenEye products or
SaaS offerings (each a "Customer").
Customer is hereby permitted to use, copy, and modify the Sample Code,
subject to these terms. OpenEye claims no rights to Customer's
modifications. Modification of Sample Code is at Customer's sole and
exclusive risk. Sample Code may require Customer to have a then
current license or subscription to the applicable OpenEye offering.
THE SAMPLE CODE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
EXPRESS OR IMPLIED.  OPENEYE DISCLAIMS ALL WARRANTIES, INCLUDING, BUT
NOT LIMITED TO, WARRANTIES OF MERCHANTABILITY, FITNESS FOR A
PARTICULAR PURPOSE AND NONINFRINGEMENT. In no event shall OpenEye be
liable for any damages or liability in connection with the Sample Code
or its use.

InChI

The OpenEye toolkits provide access to the functionality implemented by the InChI library. The OpenEye toolkits are considered a “work that uses the InChI library” and the InChI library is included with no modifications from the distribution available from the InChI Trust website. One can download the complete InChI source from the InChI Trust website or optionally, OpenEye will provide, for the cost of performing the distribution, a copy of the source code for the InChI library.

InChI Source Code Version 1.05

The InChI library is covered by the InChI license, version 1.0.

InChI License Version 1.0

International Chemical Identifier (InChI)
Version 1
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.
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)
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 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
8 Cavendish Avenue
Cambridge CB1 7US
UK

or e-mail to alan@inchi-trust.org

Citation

To cite any OpenEye toolkits please use the following:

OpenEye Toolkits 2017.Oct.1 OpenEye Scientific Software, Santa Fe, NM. http://www.eyesopen.com.

To cite an individual toolkit please use the following:

<toolkit name> 2017.Oct.1 OpenEye Scientific Software, Santa Fe, NM. http://www.eyesopen.com.

where <toolkit name> is:

  • OEChem Toolkit
  • OEDepict Toolkit
  • FastROCS Toolkit
  • Grapheme Toolkit
  • GraphSim Toolkit
  • Lexichem Toolkit
  • OEMedChem Toolkit
  • MolProp Tookit
  • Quacpac Toolkit
  • OEFF Toolkit
  • OEDocking Toolkit
  • Omega Toolkit
  • Shape Toolkit
  • Spicoli Toolkit
  • Szmap Toolkit
  • Szybki Toolkit
  • Zap Toolkit