This PR constitutes a refinement of PR #1 in that it has a higher reliability in correctly identifying terminal groups, preventing erroneous addition of hydrogen atoms due to the rotational freedom terminal groups and their corresponding fragments entail. It performs the identification of terminal groups by verifying whether the respective terminal atom's name is comprised in a tuple comprising the names of terminal atoms of the respective amino acid. The individual tuples in turn are comprised in one dictionary. If the respepctive name is not comprised in the respective tuple, hydrogen addition is omitted as it would be erroneous.
This PR constitutes a refinement of PR #1 in that it has a higher reliability in correctly identifying terminal groups, preventing erroneous addition of hydrogen atoms due to the rotational freedom terminal groups and their corresponding fragments entail. It performs the identification of terminal groups by verifying whether the respective terminal atom's name is comprised in a tuple comprising the names of terminal atoms of the respective amino acid. The individual tuples in turn are comprised in one dictionary. If the respepctive name is not comprised in the respective tuple, hydrogen addition is omitted as it would be erroneous.