I want to know if there is any free open source tool available for Gasteiger-Hückel charge calculation? I know it is available on Sylbyl but is there any other(free) way to calculate these charges for small molecules?

I was actually trying this paper, if any one is interested,

How to improve docking accuracy of AutoDock4.2: a case study using different electrostatic potentials.

Hou X1, Du J, Zhang J, Du L, Fang H, Li M.X et al.

  • $\begingroup$ -1 means there are no software or it is not the right place to ask this question? $\endgroup$ – Devashish Das Apr 21 '15 at 8:11
  • 3
    $\begingroup$ I think question is ok, $\endgroup$ – Mithoron Apr 21 '15 at 10:30

The method is not fully published according to Gasteiger.

There is an online server for PETRA run by the Gasteiger group, and in principal, it's available from Molecular Networks. I note that PETRA is no longer listed on the products page, but it's probably part of some other product now.

The open source CDK package has an implementation of the PEPE method, although I don't know if it has been validated against Gasteiger's code.

  • $\begingroup$ Thanks for the answer. So, it means its not available for free as Molecular Networks is paid software. Never used CDK is it an api? $\endgroup$ – Devashish Das Apr 21 '15 at 20:13
  • $\begingroup$ CDK is indeed an api (i.e., a toolkit in Java) but also has a web service here $\endgroup$ – Geoff Hutchison Apr 22 '15 at 15:51

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