Any free tool for Calculating Gasteiger-Hückel charges for ligands?

Question

[dasdevashishdas]

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.

Answer 1

[João Rodrigues]

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.

[dasdevashishdas]

Thanks a lot. Acpype does it. It generates _gas_gaff.mol2 which have these charges.

Answer 2

[Jiyao Wang]

You can also use iCn3D with the menu "Analysis > Download PQR", e.g., https://structure.ncbi.nlm.nih.gov/icn3d/share.html?B1uygHNnip1e9KNv9