dRatiosFinal.csv

smiles,parent,parent 2,parent idx,count,reported CD,parent CD,reported ratio
[2H]CO,CO,CO,4,1,17.85125835,19,0.071
[2H]OC,CO,CO,4,1,17.25527251,19,0.018
[2H]C([2H])([2H])O,CO,CO,4,3,16.49136169,19,0.0031
[2H]C=O,C=O,C=O,2,1,17.11394335,18.28,0.068224969
[2H]C([2H])=O,C=O,C=O,2,2,16.20411998,18.28,0.008396919
[2H]COC=O,COC=O,COC=O,3,1,16.68124124,17.41,0.186741671
[2H]C(=O)OC,COC=O,COC=O,3,1,16.17609126,17.41,0.058356772
[2H]C([2H])OC=O,COC=O,COC=O,3,2,16.04139269,17.41,0.042794966
[2H]C(C)O,CCO,CCO,9,1,16.36172784,17.36,0.100398642
[2H]CCO,CCO,CCO,9,1,16.43136376,17.36,0.117859274
[2H]S,S,S,1,1,16.20411998,17.23,0.094214984
[2H]C(C)=O,CC=O,CC=O,6,1,15.98227123,17.08,0.079849321
[2H]C(O)C=O,O=CCO,O=CCO,7,1,15.52113808,16.51,0.102597807
[2H]C(=O)CO,O=CCO,O=CCO,7,1,15.21484385,16.51,0.050680845
[2H]OCC=O,O=CCO,O=CCO,7,1,15.17609126,16.51,0.046354432
[2H]C=C=O,C=C=O,C=C=O,10,1,15.30103,16.68,0.041785923
[2H]CC#N,CC#N,CC#N,0,1,15.14612804,16.6,0.03516641
[2H]C([2H])C#N,CC#N,CC#N,0,2,14.30103,16.6,0.005023773
[2H]OC=O,O=CO,O=CO,14,1,15.04139269,16.75,0.019561074
[2H]C(=O)O,O=CO,O=CO,14,1,15.04139269,16.75,0.019561074
[2H]C1CO1,C1CO1,C1CO1,13,1,14.8920946,15.73,0.145242796
[2H]N=C=O,N=C=O,N=C=O,8,1,14.47712125,16.57,0.008074604
[2H]C(N)=O,NC=O,NC=O,11,1,14.32221929,15.98,0.021989699
[2H]C=S,C=S,C=S,5,1,14.17609126,15.11,0.116437068
[2H]COC,COC,COC,12,1,16.61278386,17.38,0.170916449