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.
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dasdevashishdas
Did you have a look at Acpype, there is an option (-c gas) that should calculate these charges on a ligand. You only need to download Antechamber (part of the Ambertools package) and acpype.
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João Rodrigues
Thanks a lot. Acpype does it. It generates _gas_gaff.mol2 which have these charges.
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dasdevashishdas
You can also use iCn3D with the menu "Analysis > Download PQR", e.g., https://structure.ncbi.nlm.nih.gov/icn3d/share.html?B1uygHNnip1e9KNv9
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