https://gitlab.com/kantundpeterpan/masseltof
Tip revision: c45a7e66a8a89c436d41b8431938b35acfa4e53b authored by Heiner Atze on 17 August 2021, 11:38:48 UTC
Update README.md
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Tip revision: c45a7e6
ResidueDB.py
#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Created on Thu Oct 8 15:10:15 2020
@author: kantundpeterpan
"""
import os
import pandas as pd
#from .Species import Re
from .LabelDict import LabelDict
class ResidueDB():
labelings = ['C12N14',
'C13N15',
'C12N15',
'C13N14']
ResDefFiles = ['residues.csv']
PreCalcFile = 'ResidueMasses.pkl' #pandas DataFrame, index=Residues, columns=labelings
#residues definitions
#precalculated residue masses for arbitrary isotope compositions
#load residue definition
#check if all residues have precalculated masses for all requested isotopic combinations