diff --git a/assets/addons/python/molGenerator/database/reactor/mol.db b/assets/addons/python/molGenerator/database/reactor/mol.db new file mode 100644 index 0000000..2e9130c --- /dev/null +++ b/assets/addons/python/molGenerator/database/reactor/mol.db @@ -0,0 +1,150 @@ +Smile=H1N1C6F1 +Energy=74.5 eV + +Smile=N3C2H4O1S1 +Energy=95.0 eV + +Smile=P2Cl2H1N2 +Energy=104.5 eV + +Smile=H7O3Cl1S2 +Energy=129.5 eV + +Smile=Cl1C5P3H2S1 +Energy=142.5 eV + +Smile=Cl2C4H5N2 +Energy=116.5 eV + +Smile=C4Cl1N1S1O1 +Energy=94.0 eV + +Smile=C4N2O1S2F1H3P1Cl1 +Energy=170.5 eV + +Smile=C4N2F1O1S1 +Energy=97.0 eV + +Smile=C3O1Cl1F1H1 +Energy=76.0 eV + +Smile=C6O1H2S1 +Energy=86.0 eV + +Smile=F1Cl3N1C2 +Energy=106.0 eV + +Smile=H3C3Cl2O1S1N1 +Energy=122.0 eV + +Smile=C2S2H4N3Cl4 +Energy=191.0 eV + +Smile=S3N3F1H2C1O1 +Energy=133.5 eV + +Smile=H5S1Cl1P1C1 +Energy=90.0 eV + +Smile=C4H3S1F1O2Cl1 +Energy=124.5 eV + +Smile=H4C2S2N2O1 +Energy=105.0 eV + +Smile=N3O2H3Cl1P1C1 +Energy=115.0 eV + +Smile=P1O2H2C2N1 +Energy=76.0 eV + +Smile=O1C2H1S1Cl1 +Energy=73.5 eV + +Smile=H1F1O2Cl1S1 +Energy=85.5 eV + +Smile=S1P1O2H2C1F1 +Energy=93.5 eV + +Smile=H2S1C2N1O1Cl1 +Energy=88.0 eV + +Smile=Cl2C4S2O1H1N2F1 +Energy=165.5 eV + +Smile=N2F2H1O1C1 +Energy=74.0 eV + +Smile=N3C2O3Cl1 +Energy=103.0 eV + +Smile=C4H2S2N1P1O2 +Energy=131.0 eV + +Smile=C4N1O2Cl1 +Energy=86.0 eV + +Smile=H5N2Cl1C4O3 +Energy=130.5 eV + +Smile=O1N1C4F2 +Energy=82.0 eV + +Smile=C3H1F3 +Energy=72.0 eV + +Smile=C4N2O1P1S1Cl1H1F1 +Energy=141.5 eV + +Smile=C4Cl2H1F1N3P1 +Energy=141.5 eV + +Smile=O1P1H1C2 +Energy=49.5 eV + +Smile=H3Cl4P1O4C3 +Energy=190.0 eV + +Smile=C1H3S1 +Energy=41.0 eV + +Smile=C2F3O2N1 +Energy=94.0 eV + +Smile=C4O1H1 +Energy=46.5 eV + +Smile=P1C2S2H1Cl1 +Energy=99.5 eV + +Smile=C5S2H3Cl2F1O2 +Energy=174.0 eV + +Smile=S1C4N3F1O3H1 +Energy=135.5 eV + +Smile=C5H2S1O2N3Cl1 +Energy=142.5 eV + +Smile=C4H2O1 +Energy=51.0 eV + +Smile=C7O1H1Cl1 +Energy=91.0 eV + +Smile=Cl3H2C4O1 +Energy=117.0 eV + +Smile=C1P4F2H1Cl1O1 +Energy=148.0 eV + +Smile=C1N1O1H1F1 +Energy=49.0 eV + +Smile=H5Cl2C2N1 +Energy=91.5 eV + +Smile=C5H2F1P1O1N2Cl3 +Energy=177.5 eV +