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Tip revision: c45a7e66a8a89c436d41b8431938b35acfa4e53b authored by Heiner Atze on 17 August 2021, 11:38:48 UTC
Tip revision: c45a7e6
#!/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',
    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
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