ADL: why the gasteiger charges are different generated by the ADT GUI METHOD and prepare_ligand4.py

Diogo Martins diogo.stmart at gmail.com
Wed Jan 10 20:26:14 PST 2018


I don't know the answer to your question, but I suggest you try openbabel
to generate pdbqt files.

Best,

On Jan 7, 2018 5:47 PM, "陈照强" <zqchen at simm.ac.cn> wrote:

Dear All





 why the gasteiger charges are different generated by the ADT GUI METHOD
and prepare_ligand4.py?

Any advice and suggestions will be greatly appreciated.





Chen Zhaoqiang
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