Software License Agreement and Getting Started Guide

CHED

SOFTWARE LICENSE AGREEMENT AND GETTING STARTED GUIDE

TimTec Corporation
100 Interchange BlvdNewarkDE19711

Phone: 1-302-292-8500 Fax: 1-302-292-8520

Email:

CHED

Table of Contents

Please read this first

Please check the package contents before installing the software......

Guardant Stealth dongle – Hardware Copy Protection......

Request a Demo version before making a purchase......

Before CHED software installation:......

About CHED – A Powerful Desktop Chemical Database Management System......

Software license agreement

License

Warranty

Getting started......

Minimum system requirements

Installation

Create a new database

Edit forms

Edit tables

Insert a structure into the database

Import data in a batch mode

Compare databases for duplicates

CHED modules description......

CHED Free Demo version......

CHED standard version, main module......

Drug-Likeness......

Diversity analysis......

Combinatorial module. Chemical structure processing......

NMR-spectra processing, IR-spectra processing, MASS-spectra processing......

Interface with SQL servers - Oracle, MS SQL, Interbase......

Web server extension......

Support......

Website

Phone

Please read this first

Please check the package contents before installing the software

CHED installation CDROM
Guardant Stealth dongle
Software license agreement and getting started guide
CHED manual

Guardant Stealth dongle – Hardware Copy Protection

The software cannot work or be returned for a refund or exchange without the accompanying Guardant Stealth dongle

Request a Demo version before making a purchase

Before making a purchase please request a CHED demo version first in order to test the program features and make sure we have answered all your questions. Full version program copies may not always be returned for a 100% refund if opened and used.

Before CHED software installation:

1)Please read the software license agreement

2)Turn off the computer and all connected devices

3)Disconnect all devices (printer) from the LPT port

4)Connect the included Guardant Stealth dongle to the LPT port. After that a printer or other device can be connected to the free side of the Guardant Stealth dongle. In the unlikely case if CHED does not start, install the software on a computer with LTP port free of any devices and drivers.

About CHED – A Powerful Desktop Chemical Database Management System

TimTec's chemical database management system is ideal for searching, sorting, comparison and merging of multiple databases of any size. It runs on Windows and supports common data formats including SDF, MOL, and JCAMP amongst others. Major features of CHED modules include:

Stores up-to 10,000,000 chemical records in one database
Spreadsheet-like view (displays several records at one time)
Fast, easy and intuitive database creation and management
Import/Export from/to various data formats - SDF, TXT, LST, XLS, and many others.
Easy SDF file import/export (analyzes SDF file automatically)
Windows 95/98/NT/2000/XP compatible
Compares database(s) to find and eliminate duplicates
Enhanced LST file format and manipulations (allows one to import/export data from/to tab-delimited text file
Fast multiple database searching, sorting, comparison, merging. Allows user to search several databases with one query
Supports common data formats SDF, MOL, JCAMP and others
Includes Free sophisticated Structure Editor
Diversity and similarity analysis
Stores NMR, MS and IR spectra
Common chemistry tools (material balance, structure composition, charges estimation, concentrations and dilution utilities)
SDF file analyzer, editor and viewer
Custom filters for structure selections – multiple condition search
Drug-like properties estimation

A list of other features is provided in the CHED module description section.

Download demo:

Software license agreement

By opening the sealed CDROM package containing the program installation disk, you accept the terms of this Agreement. If you do not agree to the terms of this Agreement, you may obtain a refund (excluding shipping charges) by returning the unopened package and all other materials to the place of purchase within 14 days of purchase. If the sealed CDROM package was opened, the refund will equal 80% of the purchase price. The CHED Software cannot be returned without the accompanying Guardant Stealth dongle.

License

TimTec, Inc. gives you the right to use one copy of the enclosed CHED software (“Software”) on a single computer. This license also authorizes you to create an extra copy of the software for backup purposes.

You may not rent or lease the Software, but you may transfer the Software and the accompanying materials on a permanent basis provided that you retain no copies and the recipient agrees to the terms of this Agreement.

Warranty

TimTec, Inc. warrants the disk on which the software was furnished to be free from defects in materials and workmanship, under normal use, for a period of ninety (90) days after the date of purchase. If, during this period, a defect should occur, the disk will be replaced without charge.

TimTec, Inc. warrants that the software will perform substantially in accordance with the accompanying written materials and authorized advertising. TimTec, Inc. does not warrant that the functions contained in this software will meet your requirements or that the operation of the Software will be uninterrupted or error-free.

THE EXPRESSED WARRANTIES SET FORTH IN THIS AGREEMENT ARE EXCLUSIVE AND ARE IN LIEU OF ALL OTHER WARRANTIES, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE.

Limitation of Liability

TimTec, Inc. shall not be responsible for, and shall not pay, any amount of incidental, consequential or other indirect damages, whether based on lost revenue or otherwise, regardless of whether TimTec, Inc. was advised of the possibility of such losses in advance. In no event shall TimTec, Inc.'s liability hereunder exceed the amount of license fees paid by Licensee, regardless of whether Licensee's claim is based on contract, tort, strict liability, product liability or otherwise.

Governing Law
This Agreement shall be construed and enforced in accordance with the laws of the state of Delaware

Getting started

Minimum system requirements

Software/Hardware requirements:

Operating system:
Windows 95/98/NT/2000
For Windows NT – service pack 3 or higher.
CPU Pentium 133 or better,
RAM memory 64Mb,
Free hard disk space 100-200Mb

Requirements Chemical Web Server installation (only if this module was supplied):

One static server IP address
Administrative rights
Web server software supporting ISAPI DLL (For example Microsoft IIS Web server, Peer Web services, etc….)
Read directory alias, Execute alias
HTML programming

Installation

Important! Turn off the computer.
Connect the supplied Guardant Stealth dongle to the LTP port (Not for demo, for working program version only) After that a printer or other device can be connected to the free side of the Guardant Stealth dongle. In the unlikely case if CHED does not start, install the software on a computer with LTP port free of any devices and drivers.
Turn the computer on again. Insert CD into the CD-ROM drive
If an installation window does not appear, open the CD ROM drive in windows explorer and run Install.exe
Select the program to be installed: CHED, Internet(Web Server)
The installation program will detect your operating system and ask if the detection was correct. Windows 2000 only: When the message “Windows NT was detected”, select “Yes”. When the message “To work properly, service pack 3 or 4 is required. Install anyway?”, select “Yes”
Select a folder where the program will be installed
Follow the on-screen installation instructions
Installation is complete
Start the program. Go to the “Tools->Licenses for operations” menu. Enter all the Software License Keys, which were purchased and come with the CDROM. If the keys are not entered, the module will run in demo mode
Sample databases are located where CHED is installed, usually in C:/CHED/DBDemo.

Create a new database

Execute New command in the File menu
Create and edit database fields in the Database Content Window
Press OK

Edit forms

Click Edit Form in the View menu.
With the help of a mouse draw windows for database fields. They can be freely moved to any location on the form. Database fields are assigned to the windows automatically and can be changed any time

Edit tables

Click Edit Table in the View menu.
Add necessary columns to the table view. Database field are assigned automatically and can be changes manually

Insert a structure into the database

Click the Update switch
Double click on the structure field. The Structure Editor pops up
Draw a structure and press OK button
Fill all other necessary fields

Import data in a batch mode

Click the Update switch
Double click on the structure field. The Structure Editor pops up
Click Import in the File menu
Select an SDF or LST file
A new window asks for a field correspondence. Select which external data field will be imported to which database field
Press OK

Compare databases for duplicates

Open two databases
Drag a scale-like icon from one database to the blinking icon on the other database
Select which field to compare. Click OK
Found duplicates will be marked and a detailed report containing identical records can be saved as a text file

CHED modules description

CHED Free Demo version

Demonstrates most of CHED features with limited or disabled data Import/Export feature.

CHED standard version, main module

Includes Free Original Structure Editor!

- Fast and easy creation of databases with up to fifty fields. CHED is capable to work with large databases containing up to 10,000,000 records

- FREE Original Structure Editor makes drawing of structures fast and easy

- Search utility is used to search databases by structure or any other field. One search can be performed on several databases simultaneously

- Edit databases with text lists

- Tools to arrange, sort, verify, compare (to find duplicate structures or any other data), and merge databases. All search and comparison processes are very fast with CHED

- CHED supports SDF, MOL, TXT, JCAMP, FID, lsr, NMR-BRUKER 300, IR spectrum Perkin-Elmer, MS spectrum Finnigan, Nicolett, Genral MSO, Aspect 2000/3000 and other formats for Chemical and Spectra data exchange, which makes CHED compatible with other database programs. Due to standard Windows style it is easy to communicate with other applications

- Prediction tools

- SDF file browser - view and edit SDF files

Field types

CHED can store and retrieve data of various types. The basic field in CHED is a chemical structure. Except standard fields (integer, real, string, text, etc.), the following field types are also available:

Real + units: value with unit of measure

List: selection values from a proposed list

Hyperlink: link to a WWW resource

Spectral fields: support any kind of spectral data (IR, MS, NMR spectrum, NMR FID)

Atom-assigned data: values (string, float, etc) are assigned to particular atoms in chemical structure. Assigned to atom(s) property can be predicted and is used for special kind of search. Assigned chemical shifts in NMR spectrum may be considered as an example of Assigned to atom field

Picture – a picture can be stored for every database record

Common chemistry. Routines for synthesis planning

Material balance: calculates amount and volume of compounds, including compounds obtained in a synthesis. Yields and excess are taken into consideration.

Calculates molecular formula from element composition

Charges estimation

Units of concentrations re-calculation

Dilution of solvents

Chemical glossary

Glossary of Chemicals is a searchable database of more than 20,000 chemicals with names and structures. It can work with either Light or Standard versions of CHED.

Images creation

Saving structures in batch mode as images in GPJ, GIF, PNG and other formats.
Presentation graphics – building statistical graphs based on database data

Drug-Likeness

Calculating of the following descriptors which can be used to determine drug-like properties:

Number of donor atoms, number of acceptor atoms and number of rotational bonds

Diversity analysis

Diversity sorting: sort a data set by diversity with a very fast algorithm (full sorting of 200,000 compounds in 12 hours)
Similarity sorting: sort a data set by similarity

Similarity calculations: for each compound in an initial data set calculates similarities with a selected data set

Diversity calculation: calculate diversity value for a data set

Combinatorial module. Chemical structure processing

Compound Selection: selects compounds from external data maximized diversity
SDF file error analyzing: checks for possible errors in SDF file
SDF file processing: edition and search in an SDF file without its conversion to database
SDF file creation: converts *.mol files from a selected directory to an SDF file
SDF file sorting: sort records in SDF file according to diversity
Virtual compound generation: create combinatorial data set by radical recombination

NMR-spectra processing, IR-spectra processing, MASS-spectra processing

NMR-spectra processing includes:

Element properties: list of nuclei magnetic properties

Spectrum calculation: predict NMR peak table spectrum using learning database

Check database content: compare database spectra with predicted ones

Standard recalculation: recalculate spectrum to another standard

HNMR processing and assignment: loads instrumental FID, processes FT, Phase correction, Integral calculation

Prediction 1H, 13C and 31P chemical shift

Databases of 4,000 13C and 4,000 31P assigned spectra

IR-spectra processing includes:

Spectrum processing: loads instrumental spectrum performs base line correction, spectrum normalization, and spectra subtraction

Peak table generation: calculates peak table from spectral curve

Spectrum edit: edits spectrum by points

Contour decomposition: decomposes spectral curve into Lorentz/Gauss contours

MASS-spectra processing includes:

JCAMP (Wiley)->JCAMP-Link: execute files transformation

Import Instrumental files: loads instrumental Finnegan *.pic and Vector *.txt files

Intensity correction: correct spectrum intensities using calibration table

Export in text exchange format: saves spectrum in simple text file

Peak’s isotopic structure: calculates intensities of isotopic components of mass peak

Exact mass: calculate exact mass for given isotopic composition

Element properties: isotopes exact mass table

Composition of peak: proposes molecular formulas for given mass

Expert: analyses mass spectrum using possible fragmentation

Calculator: calculates in real time masses and isotopic distribution of selected fragment in structure. Saves assigned fragments in spectrum into learning database.

Look assignment database: browser of learning database

Spectrum analyzing: analyzes spectrum using learning database

Interface with SQL servers - Oracle, MS SQL, Interbase

Data exchange with SQL servers. The module is currently in the development stage and has limited features.

Web server extension.

Enables to publish chemical data - structures, spectra as text and pictures over WWW. A client can select data with structure/substructure search and traditional text search. One may compare content of local SDF with remote database very fast - only 5 minutes are required to compare 1,000,000 structures from a remote database with 10,000 SDF chemical structures from a local database

Support

The most efficient way to get an answer for your questions is through the website and email.

Website

For support and frequently asked questions please visit our website

If you have a general software question please submit it on the frequently asked question page.

Please send your question to us by email:

Phone

1-302-292-8500 Ext. 203

Please send your question by email before calling us.

Thank you for using CHED!