Virtual Computational Chemistry Laboratory site, http://www.vcclab.org
Within the scope of the Virtual Computational Chemistry Laboratory
INTAS grant 00-0363 we developed a multi-platform software system
allowing the computational chemist to perform a comprehensive series
of molecular indices/properties calculations and data analysis
on-line at http://www.vcclab.org. The computational modules are
written in C/C++/Basic/Java while the client interface is implemented
as Java Applet. The modules include
* E-Dragon -- calculation of ca. 1600 Dragon indices provided by
Prof. Todeschini's group (maximum 100 molecules per batch, 2D=>3D
conversion can be performed by Corina from Prof. Gasteiger's group)
* PCLIENT -- extension of Dragon that calculates > 3,000 indices
contributed by several laboratories
* ALOGPS -- calculation of logP and logS values of compounds
* ASNN, PLS, PNN, UFS -- data analysis programs
* OpenBabel -- molecular conversion hub, http://openbabel.sf.net
These modules are running in five different laboratories on about 20
computers and on three different platforms. The VCCLAB site
integrates all these resources.
The software can be used for free on-line by all users. Standalone
versions of some programs, ALOGPS, ASNN, can be also requested for
the "in-house" use. The software is still experimental. If you have
any suggestions how to improve it and make it more convenient for
your use, please, contact us at "Dr. Igor Tetko" <itetko]|[vcclab.org>.
VCCLAB consortium
Received on 2001-08-22 - 16:23 GMT
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