Hi,
I use the following command to protonate molecules from pdb files :
OBMol mol;
mol->AddHydrogens(false, true, 7.4);
Why is it that every time hydrogens added with different co-ordinates?
That is not good for developing, especially for debugging.
Is there any way that we can add hydrogens i
> Why is it that every time hydrogens added with different co-ordinates?
> That is not good for developing, especially for debugging.
>
> Is there any way that we can add hydrogens in a consistent way?
> Am i doing something wrong..?
The only time a random vector is created is for atom types whe
I think it's fine. My concern was regarding consistency for debugging
purposes. In case anyone has a similar issue, the workaround is to write the
co-ordinates of the system to test in a file and then override the initial
co-ordinates of the system from this file...:))
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