diff --git "a/qm9/qm9_test.csv" "b/qm9/qm9_test.csv" new file mode 100644--- /dev/null +++ "b/qm9/qm9_test.csv" @@ -0,0 +1,13390 @@ +mol_id,smiles,A,B,C,mu,alpha,homo,lumo,gap,r2,zpve,u0,u298,h298,g298,cv,u0_atom,u298_atom,h298_atom,g298_atom +gdb_73334,OC12COC3=NCC1C23,2.77955,2.06243,1.42862,2.7477,68.16,-0.2472,-0.0297,0.2175,892.6065,0.125382,-437.813789,-437.807089,-437.806145,-437.84444,27.558,-1580.210106543,-1590.226405201,-1599.116325204,-1469.681298792 +gdb_15108,N#CCC#CC1CO1,6.48014,0.79563,0.73933,2.5946,67.74,-0.2733,-0.0016,0.2717,1436.0782,0.094285,-361.413852,-361.405815,-361.404871,-361.448346,26.923,-1370.112563235,-1376.6242241281,-1383.735783625,-1284.74937642 +gdb_83532,CC1(C)C2COC1C2O,2.19042,1.916,1.30744,0.7977,77.8,-0.2304,0.0649,0.2954,1053.7226,0.182519,-424.193679,-424.185085,-424.184141,-424.225994,34.565,-1966.513432069,-1979.7846199101,-1991.6395199381,-1823.9095017831 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