Missing N or O in AMD Group: Keep going
Print a warning but don't fail if the N or O atoms are missing in an amide group. This is consistent with how other groups handle missing atoms. Closes https://github.com/jensengroup/propka/issues/17
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@@ -740,6 +740,10 @@ class AMDGroup(Group):
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# Identify the oxygen and nitrogen amide atoms
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the_oxygen = self.atom.get_bonded_elements('O')
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the_nitrogen = self.atom.get_bonded_elements('N')
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if not (the_oxygen and the_nitrogen):
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_LOGGER.warning(f"Missing N or O atom: {self}")
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self.set_center([self.atom])
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return
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# add protons to the nitrogen
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PROTONATOR.protonate_atom(the_nitrogen[0])
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the_hydrogens = the_nitrogen[0].get_bonded_elements('H')
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