Virtual Computational Chemistry Laboratory

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Welcome to the Parameter Client home page!

start the program

Java security issues: recently Java has dramatically increased security requirements to applets. Thus, please, follow instructions in this FAQ to correcly setup access to the software.

Parameter Client provides an interface to different programs that calculate several groups of indices with a total number of >3,000.

Molecules can be input in SMILES or SDF format. 2D and 3D SDF files are distinguished. SMILES can be input with the help of JME molecular editor. If the 3D atom coordinates are needed for parameter calculation, they are obtained with the help of CORINA, provided by Molecular Networks GmbH.

Parameter Client will provide an interface for DRAGON , developed by Prof. Todeschini, ETState - program for the calculation of electrotopological state molecular indices, developed by Drs. Tanchuk and Tetko, density and two sets of fragment descriptors GSFRAG and GSFRAG-L developed by group of Prof. Zefirov. DRAGON requires 3D optimised structures with HYDROGENS.

N.B.! E-DRAGON (and thus PCLIENT) can analyse max 149 molecules and max 150 atoms per molecule.

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