Calculation of molecular descriptors, such as number of rings and aromatic rings, rotational bonds, molecular weight, hydrogen bond donor, hydrogen bond acceptor and cLogP (cLogP is not available in the current version ) etc.. it is an extract of ChemServer functions. It is designed to run in batch to process thousands of structures without human intervention.

LibAnalysis is an easy to use graphical tool to display the result from ChemDescrip. It displays the profile distribution of the number of rings, HBA, HBD, Rotational bonds, cLogP and Molecular weight.

The demo version is free to download at http://www.phdd.com

Features of ChemDescrip:

ChemDescrip is an easy to use library design and analysis tools. ChemDescrip does batch calculations for the number of rings, number of aromatic rings, number of hydrogen bond donors, number of hydrogen bond acceptors, number of rotational bonds and cLogP (needs separate license ). These descriptors are the key measurement of a library quality.

It is compatible with MDL screen and other products.
ChemDescrip and LibAnalysis works in Windows 95, Windows 98 and Windows NT, Mac, Sun's Solaris, SGI's IRIX operating systems.

Excel interface:

The output of the descriptor *.des file is compatible with Excel. The *.des files can be opened directly with Excel so users can do further analysis or QSAR later.

Please forward all questions to sales@phdd.com.

ChemDescrip & LibAnalysis License Agreement:

This is a trial version of ChemDescrip & LibAnalysis. It is free of charge for all academic institutions. For company and cooperation, this trial version is valid for one month. If you decided to purchase ChemDescrip & LibAnalysis, we will send the new version to you as soon as possible.

There is no warranty of any kind for the trial or free version.