Software

 

CODESSA PRO: CODESSA (Comprehensive Descriptors for Structural and Statistical Analysis) PRO is a comprehensive program for developing quantitative structure-activity/property relationships (QSAR/QSPR) by integrating all necessary mathematical and computational tools by Alan R. Katritzky and Mati Karelson. Codessa Pro manual is available: http://www.codessa-pro.com/manuals/manual.htm

 

The CINDEX Database System: We have developed our own inventory system (Chemical Index, CINDEX) based on MDL ISIS chemical information system. Because of its scalability, reliability, and good ability to integrate with other softwares in comparison to other chemical database management systems, we believe it should be of general interest. Our inventory system, which is available to noncommercial and educational organizations, provides much of functionality of recently available commercial universal systems (for example, SMART by MDL which began to be distributed after finalizing of our system).


Currently available compounds in Cindex CindexSDF2010.zip (SDF file format)
Currently available compounds in Cindex CindexISIS2010.zip (ISIS file format)


Benzotriazole Reaction Database: The synthetically useful benzotriazole reactions collected in our Bt database are presented in a format compatible with reaction databases commercially available from MDL such as CHC. We make Bt database generally available to chemists world-wide to provide specific information on benzotriazole-assisted reactions.

 

System for collecting, classifying, and retrieval of chemical information. more

Tip


Instructions for reading .sdf files with ISIS/Base

  1. Download the SDF file format.
  2. Open the CindexSDFxxxx.zip you will find either CindexISISxxxx.db or CindeSDFxxxxx.sdf. Extract these files to your Computer. (Example: Desktop)
  3. Open the ISIS/Base Program.
  4. Press File from the menu and select Open Database, choose the file CindexISISxxxx.db and select the Update from the form.
  5. Press File from the menu and select Import and then select SDFile, choose the file CindexSDFxxxx.sdf press open, then it will show you the SDFile Options, select Add a new record including structure and press ok.

  6. Select Query from the form and press Search from the menu and choose retrieve all.