diff options
Diffstat (limited to 'figures/tsne-cdk-coordinates.csv')
| -rw-r--r-- | figures/tsne-cdk-coordinates.csv | 12 |
1 files changed, 6 insertions, 6 deletions
diff --git a/figures/tsne-cdk-coordinates.csv b/figures/tsne-cdk-coordinates.csv index 46b50ac..25e10ca 100644 --- a/figures/tsne-cdk-coordinates.csv +++ b/figures/tsne-cdk-coordinates.csv @@ -1,10 +1,10 @@ "smiles","x","y" -"NNC(=O)CNC(=O)C=N#N",7.39528793578169,-43.1281570504119 -"N1C(=O)C(=N#N)C=NC1=O",29.0944946328385,-15.8188207770782 -"NC(=O)CNC(=O)C=N#N",29.8708600623529,-25.0999256855543 -"CCCCN(CC(C1=CC(=N#N)C(=O)C=C1)O)N=O",2.69419810338211,2.38551497812093 -"NC(C(=O)O)COC(=O)C=N#N",7.73511157686259,-42.1500728556031 -"CCN(CC(C1=CC(=O)C(=N#N)C=C1)O)N=O",-16.1679599862477,-8.36896020652051 +"NNC(=O)CNC(=O)/C=N#N",7.39528793578169,-43.1281570504119 +"N1C(=O)/C(=N#N)/C=NC1=O",29.0944946328385,-15.8188207770782 +"NC(=O)CNC(=O)/C=N#N",29.8708600623529,-25.0999256855543 +"CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O",2.69419810338211,2.38551497812093 +"NC(C(=O)O)COC(=O)/C=N#N",7.73511157686259,-42.1500728556031 +"CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O",-16.1679599862477,-8.36896020652051 "O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C",21.4650493433247,47.6233292982176 "Nc1nc(N)nc(n1)N",27.8964254073757,-24.4940398443692 "Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2",-7.87861877573024,8.19077200314158 |