Re: [rDock-list-def] H donor center in pharmacophores constraint

[Tim D. <tdu...@gm...>]

I believe it's the heavy atom.

On Fri, Oct 15, 2021 at 3:04 AM Shi, Xuetao <xue...@uc...> wrote:

> Hi,
>
> I am running some rDock calculations with pharmacophore constraints. One
> of such constraints is the hydrogen donor of hydrogen bonding. Does anyone
> know if the center coordinate of this constraint should be placed at the
> hydrogen atom or the heavy atom? Thank you very much!
>
>
>
> Best,
>
> Xuetao
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