cRatiosFinal.csv

smiles,parent,parent 2,count,reported CD,parent CD,reported ratio,predicted CD,sd,residual,predicted ratio,parent idx
C[13C]#N,CC#N,CC#N,1,14.69897,16.6,79.62143491,14.75064539,0.661694861,0.051675384,70.68945151,0
[13CH3]C#N,CC#N,CC#N,1,14.77815125,16.6,66.35119515,14.74847322,0.639572169,0.029678034,71.04389831,0
[13CH2]=O,C=O,C=O,1,16.5563025,18.28,52.92946448,16.20598176,0.578192407,0.350320743,118.5818556,1
N=[13C]=O,N=C=O,N=C=O,1,14.60205999,16.57,92.88380756,14.88624423,0.621096384,0.284184243,48.278722,2
O=[13C]=S,O=C=S,O=C=S,1,15.69897,17.4,50.23772913,15.59775595,0.651510535,0.10121405,63.42260056,3
O=C[13CH2]O,O=CCO,O=CCO,1,15.06833876,16.51,27.64784207,14.93720238,0.627478808,0.130983482,37.39362949,4
O=[13CH]CO,O=CCO,O=CCO,1,15.06813549,16.51,27.66078557,14.8182119,0.595735165,0.249973959,49.1799516,4
N[13CH]=O,NC=O,NC=O,1,14.17609126,15.98,63.66617226,14.26152104,0.603729105,0.085429783,52.29726269,5
O=[13CH]O,O=CO,O=CO,1,14.91907809,16.75,67.75196726,15.38868802,0.558357741,0.469609923,22.97798729,6
CO[13CH3],COC,COC,1,16.14612804,17.38,17.13452068,15.85767604,0.682868752,0.288451997,33.29077928,7
C=[13C]=O,C=C=O,C=C=O,1,14.85125835,16.68,67.41268886,15.04639323,0.711055561,0.195134881,43.01369683,8
[13CH2]=C=O,C=C=O,C=C=O,1,14.85125835,16.68,67.41268886,14.73627942,0.627576958,0.114978928,87.84571438,8
C[13CH]=O,CC=O,CC=O,1,15.25527251,17.08,66.79246784,15.46478747,0.604123078,0.209514969,41.2299232,9
[13CH3]C=O,CC=O,CC=O,1,15.25527251,17.08,66.79246784,15.34569012,0.633795709,0.090417612,54.23877637,9