def get_aa_charge(code): # get from cache first # then look in the chemical components # not sure what to do about novel ligands... tmp = charge_per_aa_polymer.get(code, None) if tmp: return tmp l_peptide = aac.three_letter_l_given_three_letter_d.get(code, None) cc = chemical_component_class() if l_peptide: cc.update(get_cif_dictionary(l_peptide)) else: cc.update(get_cif_dictionary(code)) tmp = cc.get_total_charge() charge_per_aa_polymer[code] = tmp return tmp
def get_aa_polymer_non_hydrogens(code): tmp = non_hydrogens_per_aa_polymer.get(code, None) cc = chemical_component_class() cc.update(get_cif_dictionary(code)) tmp = cc.get_non_hydrogens() non_hydrogens_per_aa_polymer[code] = tmp return tmp