[PyMOL] add hydrogens to .mol2 files

[Joel T. <joe...@ot...>]

Hi all,

I have just noticed that when you add hydrogens to a protein file that is a .mol2, hydrogens are added to carboxylates to make them the acid (unionised). This does not occur for a pdb file (they are ionised).

Can this be fixed in a future version? I would have thought that the atom typing would be such that it recognises the appropriate ionised state (along with the residue)

Joel

Joel Tyndall | BSc(Hons) PhD

Professor in Medicinal Chemistry
School of Pharmacy | He Rau Kawakawa
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