Map a sequence of amino acids to the corresponding counts of atoms. For a chemical formula (or a sequence of amino acids), calculate its monoisotopic mass (or average mass).
Installation
pip3 install aa2atomUsage
from aa2atom import aa2atom, atom2str, atom2tex
atoms = aa2atom("MDYSNFGNSASKKFQDDTLNRVRKEHEEA")
print(atoms)
# {'S': 1, 'N': 44, 'O': 51, 'C': 144, 'H': 222}
atoms_no_water = aa2atom("MDYSNFGNSASKKFQDDTLNRVRKEHEEA", add_water=False)
print(atoms_no_water)
# {'S': 1, 'N': 44, 'O': 50, 'C': 144, 'H': 220}
print(atom2str(atoms))
# C144H222N44O51S1
print(atom2tex(atoms))
# $C_{144}H_{222}N_{44}O_{51}S$
print(atom2tex(atoms, ce=True))
# \ce{C_{144}H_{222}N_{44}O_{51}S}Terminal usage
aa2atom MDYSNFGNSASKKFQDDTLNRVRKEHEEA
# C144H222N44O51S1
aa2atom MDYSNFGNSASKKFQDDTLNRVRKEHEEA --nowater
# C144H220N44O50S1
aa2atom MDYSNFGNSASKKFQDDTLNRVRKEHEEA --TeX
# $C_{144}H_{222}N_{44}O_{51}S$
aa2atom MDYSNFGNSASKKFQDDTLNRVRKEHEEA --TeX --ce
# \ce{C_{144}H_{222}N_{44}O_{51}S}
aa2mass MDYSNFGNSASKKFQDDTLNRVRKEHEEA
# 3415.58513015304
atom2mass H2O
# 18.01056468474
atom2mass H2O --average
# 18.01529165390649
