Amino Acid Mass Sequence doesn't always add up to Molecule mass #1
Description
I'm noticing that, on a fairly regular basis, the amino acid sequence produced in CyclopeptideDataAnalysis doesn't match the mass of the cyclopeptide. Below are the SMILES of the offending cyclopeptides, feeding these into CyclopeptideDataAnalysis.convert_smiles_to_amino_acid_mass_sequence() should recreate the problem.
CC=CCC(C)C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(C(C)CC)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O
CC=CCC(C)C(C1C(=O)NC(C)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O
CC=CCC(C)C(C1C(=O)NC(C(C)O)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O
CC=CCC(C)C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N1C)O
CC=CCC(C)CC1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
CC=CCC(C)C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CCC)C(=O)N(C)C(C(C)C)C(=O)N1C)O
CC=CCC(C)C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1)O
CC=CCC(C)C(C1C(=O)NC(CCC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O
CC=CCC(C)C(C1C(=O)NC(C(C)C)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O
CC=CCC(C)C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O
CC=CCC(C)C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O
CC=CCC(C)C(C1C(=O)NC(CCC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O
CC=CCC(C)C(C1C(=O)NC(C(C)O)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O
CC=CCC1C(=O)NC(Cc2cn(c3ccccc23)C(C)(C)C=C)C(=O)N(C)C(CC(C)C)C(=O)NC(Cc2ccc(c(c2)N(=O)=O)O)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1
CC=CCC(C)C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(CC)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O
CC=CCC1C(=O)NC(Cc2cn(c3ccccc23)C(C)(C)C2CO2)C(=O)N(C)C(CC(C)C)C(=O)NC(Cc2ccc(c(c2)N(=O)=O)O)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1
CC=CCC(C)C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O
N1(C(=O)C@HC(C)C)C
N1(C(=O)C@HC(C)C)C
CC(C)C1C(=O)NC(C(C)C)C(=O)N(C)C(Cc2ccc(cc2)O)C(=O)NC(Cc2ccc(cc2)O)C(=O)N2CCCC2C(=O)N1
CCC(C)C1C(=O)N(C)C(Cc2ccc(cc2)O)C(=O)NC(Cc2ccc(cc2)O)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)N1
N1(C(=O)C@HC(C)C)C
CCC(C)C1C(=O)NC(CC(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)N2CCCC2C(=O)N(C)CC(=O)NC(Cc2ccccc2)C(=O)N(C)C(Cc2ccc(cc2)O)C(=O)N1
CC=CCC(C)C(C1C(=O)NC(C(C)O)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1)O
CC=CCC(C)C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O
CC=CCC(C)C(C1C(=O)NC(C)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N1C)O
CC=CCC(C)C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)O
CCCCCCC1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
CC=CCC1C(=O)NC(Cc2cn(c3ccccc23)C(C)(C)C2CO2)C(=O)N(C)C(CC(C)C)C(=O)NC(Cc2ccc(c(c2)N(=O)=O)O)C(=O)NC(C)C(=O)N(C)C(CC(C)C=O)C(=O)NC(CC(C)C)C(=O)N1
CCC(C)C1C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NCC(=O)NC(C(C)C)C(=O)N(C)C(C(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(C(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(C)C(=O)NCC(=O)NC(C(C)C)C(=O)N(C)C(CO)C(=O)N1C
CCC(C)C1C(=O)NC2CSc3c(CC(C(=O)NC(C(C)C)C(=O)NC(CCCN)C(=O)NC(C(C)CC)C(=O)N1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)O)NC2=O)c1c(cccc1O)[nH]3
CC(=CC(C)C1C(=O)NC(C(c2cn(c3ccccc23)C(C)(C)C2CO2)O)C(=O)N(C)C(CC(C)CO)C(=O)NC(C)C(=O)NC(C(c2ccccc2)OC)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)N1)C
CC(C)C1C(=O)N(C)C(CO)C(=O)N(C)C(C(C)C)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NCC(=O)NC(C(C)C)C(=O)N(C)C(C(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(C(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(C)C(=O)NCC(=O)N1
CCC(C)C1C(=O)N(C)C(CO)C(=O)N(C)C(C(C)C)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NCC(=O)NC(C(C)C)C(=O)N(C)C(C(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(C(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(C)C(=O)NCC(=O)N1
CCC(C)C1C(=O)NC2CSc3c(CC(C(=O)NC(C(C)C)C(=O)NC(CCCN)C(=O)NC(C(C)CC)C(=O)N1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)O)NC2=O)c1c(cccc1OC)[nH]3
CCC(C)C1C(=O)N(C)C(CO)C(=O)N(C)C(C(C)CC)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NCC(=O)NC(C(C)C)C(=O)N(C)C(C(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(C(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(C)C(=O)NCC(=O)N1
CCC(C)C1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)CC(=O)N(C)C(C(=O)N(C)C(C(C)C(C)OC(=O)C)C(=O)N(C)C(C(=O)NC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)N(C)CC(=O)N2C(CC3(c4ccccc4N(C23)O)O)C(=O)N(C)C(C(C)C)C(=O)N1)OC(=O)C)C(C)(C)O
C=CC(C)(C)n1cc(c2ccccc12)C(C1C(=O)NC(CC(C)CO)C(=O)NC(C)C(=O)NC(C(c2ccccc2)OC)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C=C(C)C)C(=O)N1)O