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 University of Otago | Te Whare Wānanga o Otāgo PO Box 56 9054 Dunedin | Ōtepoti New Zealand | Aotearoa Ph: 64 3 479 7293 Website | pharmacy.otago.ac.nz
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