diff options
Diffstat (limited to 'cv/data/csv/RAT_joelib.csv')
| -rw-r--r-- | cv/data/csv/RAT_joelib.csv | 1024 |
1 files changed, 512 insertions, 512 deletions
diff --git a/cv/data/csv/RAT_joelib.csv b/cv/data/csv/RAT_joelib.csv index dbf8efc..2b76ac6 100644 --- a/cv/data/csv/RAT_joelib.csv +++ b/cv/data/csv/RAT_joelib.csv @@ -1,512 +1,512 @@ -SMILES,GraphShapeCoefficient,KierShape2,PolarSurfaceArea,KierShape3,AcidicGroups,RotatableBonds,NumberOfBonds,LogP,HBA1,TopologicalDiameter,HeavyBonds,HBA2,MolecularWeight,MolarRefractivity,ZagrebIndex1,NumberOfAtoms,HeteroCycles,KierShape1,AromaticBonds,FractionRotatableBonds -InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,4.0,2.93877551020408,0.0,1.38271604938272,0.0,0.0,11.0,2.8398,0.0,5.0,11.0,0.0,120.109996795654,43.948,50.0,10.0,0.0,6.69421487603306,11.0,0.0 -InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,9.0,5.76,132.68,3.48444444444444,0.0,3.0,18.0,3.4424,5.0,10.0,18.0,5.0,246.182996749878,64.0358,86.0,17.0,2.0,13.4320987654321,10.0,0.166666666666667 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