diff --git a/generated_mols/result.csv b/generated_mols/result.csv new file mode 100644 index 0000000..c44daf9 --- /dev/null +++ b/generated_mols/result.csv @@ -0,0 +1,3644 @@ +#Compound, index, wavelength, uv_intensity, s1_wavelength, s1_strength, reward, deen, gap, mol_weight, logP, SA_score, TS depth, wavelength_list, intensity_list, s1_wl_list, s1_strength_list ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, +FC(F)(F)F,1303,92.14,0,767.27,0.0001,0.001900816,-0.567908392,3.6353896,88.003,1.4757,2.088790539,9,92.14,92.14,92.14,88.59,88.59,87.94,87.22,87.22,87.22,86.78,86.78,86.78,84.36,84.36,84.36,83.12,83.12,81.82,81.82,81.82,0,0,0,0,0,0,0,0,0,0.0139,0.0139,0.0139,0.0102,0.0102,0.0103,0,0,0,0,0,767.27,763.54,183.15,179.56,162.44,162.24,148.32,146.15,136.17,136.05,129.8,117.75,117.69,117.65,114.93,110.76,110.29,108.37,105.76,105.12,0.0001,0,0.4462,0,0.0052,0.0143,0.0222,0.0361,0.0001,0.0003,0.0002,0,0.0002,0,0.0902,0.0309,0.0416,0.0306,0.0001,0.0041, 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