MoleculeGenerator / results /final_population.csv
SalZa2004's picture
added docker and data folders
d8dbe2b
raw
history blame
571 Bytes
rank,smiles,cn,cn_error,cn_score,ysi
1,C(CCC(=O)O)CCC(=O)O,43.691812980801224,0.3081870191987761,43.691812980801224,45.224378232427206
2,O=C(O)CCCCCC(=O)O,43.69181298080122,0.3081870191987832,43.69181298080122,45.224378232427206
3,CCCCOCCO,43.37162868363188,0.628371316368117,43.37162868363188,27.737593668595498
4,COC(C)OC,40.98117623240364,3.018823767596359,40.98117623240364,14.765467959097387
5,CC(OC)OC,40.98117623240363,3.0188237675963734,40.98117623240363,14.765467959097386
6,COC(OC)(OC)OC,39.55902651392565,4.440973486074348,39.55902651392565,15.751385510166557