Re: CCL:software to calculate descriptors: petitjean...

[Nikolaus Stiefl <nikolaus.stiefl' at \`mail.uni-wuerzburg.de>]

Hi,
 I think you might want to try DRAGON by Roberto Todeschini et al:
 http://www.disat.unimib.it/chm/Dragon.htm
 Dragon is able to calculate 1481 molecular descriptors, it has a nice
 interface, runs on Windows PC's, is very fast and is for free (as far as I
 know).
 I am not sure if it calculates all the mentioned descriptors, but I think it
 should do for at least some of them.
 Nik
 --
 Nikolaus Stiefl
 Chemometriks and Drug Design
 University Wuerzburg
 Dept. of Pharmacy
 Am Hubland
 D-97074 Wuerzburg
 Germany
 Phone: +49 - 931 8885473
 Zitat von Yan Wang <yan.wang.b' at \`Bayer.com>:
 > Hello,
 >
 > Do you know any (free) software that can calculate these descriptors:
 > Graph Mass Index
 > Valence Graph Mass Index
 > Gordon Index
 > Needham Atomic Connectivity Index
 > Needham Valence Atomic Connectivity Index
 > Diameter According to Petitjean
 > Radius According to Petitjean
 > Petitjean Index
 > Total Number of Internal Hydrogen Bonds
 >
 > Thank you very much!
 >
 > Yan
 >
 >
 >
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