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0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0" pbc="F F F" +C -4.75830000 0.23590000 -0.89390000 +C -3.28910000 0.20330000 -0.77150000 +C -2.49150000 1.12950000 -1.40670000 +C -1.09890000 1.06380000 -1.26470000 +C -0.51200000 0.08340000 -0.49650000 +N 0.88640000 -0.05400000 -0.30090000 +N 1.54820000 0.52540000 0.57650000 +C 2.95010000 0.39180000 0.77770000 +C 3.67880000 -0.36420000 1.65340000 +C 5.01320000 -0.26880000 1.59490000 +C 5.54570000 0.58120000 0.65960000 +S 4.15240000 1.21280000 -0.10040000 +C -1.34560000 -0.82130000 0.12040000 +C -2.71950000 -0.77910000 -0.00290000 diff --git a/examples/molecular-photoswitches/photoswitches.csv b/examples/molecular-photoswitches/photoswitches.csv new file mode 100644 index 00000000..0e21c4f8 --- /dev/null +++ b/examples/molecular-photoswitches/photoswitches.csv @@ -0,0 +1,110 @@ +,SMILES,rate of thermal isomerisation from Z-E in s-1,Solvent used for thermal isomerisation rates,Z PhotoStationaryState,E PhotoStationaryState,E isomer pi-pi* wavelength in nm,Extinction,E isomer n-pi* wavelength in nm,Extinction coefficient in M-1 cm-1,Z isomer pi-pi* wavelength in nm,Extinction.1,Z isomer n-pi* wavelength in nm,Extinction coefficient in M-1 cm-1.1,Wiberg index,E-Z irradiation wavelength in nm,Z-E irradiation wavelength,Irradiation solvent,Closest DFT E isomer pi-pi* wavelength in nm,Furthest DFT E isomer pi-pi* wavelength in nm,Closest DFT E isomer n-pi* wavelength in nm,Furthest DFT E isomer n-pi* wavelength in nm,Closest DFT Z isomer pi-pi* wavelength in nm,Furthest DFT Z isomer pi-pi* wavelength in nm,Closest DFT Z isomer n-pi* wavelength in nm,Furthest DFT Z isomer n-pi* wavelength in nm +0,C[N]1N=NC(=N1)N=NC2=CC=CC=C2,2.1e-07,MeCN,76.0,72.0,310.0,1.67,442.0,0.0373,290.0,0.243,428.0,0.10099999999999999,1.896,355,532,MeCN,305.0,301.0,480.0,482.0,286.0,295.0,448.0,457.0 +1,C[N]1C=NC(=N1)N=NC2=CC=CC=C2,3.8e-07,MeCN,90.0,84.0,310.0,1.87,438.0,0.0505,272.0,0.489,434.0,0.127,1.899,355,532,MeCN,306.0,300.0,473.0,486.0,284.0,291.0,448.0,462.0 +2,C[N]1C=CC(=N1)N=NC2=CC=CC=C2,1.1e-07,MeCN,98.0,97.0,320.0,1.46,425.0,0.0778,272.0,0.9079999999999999,422.0,0.10800000000000001,1.8769999999999998,355,532,MeCN,311.0,310.0,454.0,477.0,285.0,298.0,445.0,461.0 +3,C[N]1C=C(C)C(=N1)N=NC2=CC=CC=C2,1.5e-06,MeCN,96.0,87.0,325.0,1.74,428.0,0.0612,286.0,0.515,438.0,0.136,1.874,355,532,MeCN,317.0,315.0,458.0,477.0,302.0,307.0,461.0,471.0 +4,C[N]1C=C(C=N1)N=NC2=CC=CC=C2,7.6e-09,MeCN,98.0,70.0,328.0,1.66,417.0,0.064,275.0,0.8059999999999999,403.0,0.0666,1.849,355,532,MeCN,318.0,312.0,447.0,447.0,278.0,281.0,409.0,409.0 +5,C[N]1N=C(C)C(=C1C)N=NC2=CC=CC=C2,7.7e-07,MeCN,98.0,98.0,335.0,2.27,425.0,0.0963,296.0,0.5770000000000001,441.0,0.23,1.837,355,532,MeCN,327.0,318.0,443.0,453.0,297.0,288.0,460.0,466.0 +6,C[N]1N=CC=C1N=NC2=CC=CC=C2,7.4e-07,MeCN,98.0,79.0,341.0,1.62,425.0,0.0676,289.0,0.6940000000000001,430.0,0.0873,1.841,355,532,MeCN,333.0,324.0,457.0,458.0,299.0,311.0,439.0,487.0 +7,C[N]1N=CC(=C1N=NC2=CC=CC=C2)C,1.6e-05,MeCN,94.0,86.0,340.0,1.82,435.0,0.0854,296.0,0.5529999999999999,451.0,0.221,1.825,355,532,MeCN,338.0,328.0,452.0,453.0,320.0,327.0,473.0,489.0 +8,CC(N(C)C(C)=C1)=C1/N=N/C2=CC=CC=C2,2.2e-06,MeCN,77.0,85.0,363.0,1.93,410.0,,311.0,0.875,405.0,0.142,1.828,355,532,MeCN,359.0,337.0,437.0,458.0,285.0,347.0,401.0,475.0 +9,CC(N(C)C(C)=C1C)=C1/N=N/C2=CC=CC=C2,0.0007599999999999999,MeCN,85.0,98.0,345.0,1.66,410.0,,300.0,0.52,462.0,0.332,1.8219999999999998,355,532,MeCN,344.0,367.0,441.0,460.0,340.0,359.0,468.0,477.0 +10,CN1C(/N=N/C2=CC=CC=C2)=C(C)C=C1C,0.033,MeCN,85.0,98.0,394.0,2.82,430.0,,346.0,0.7040000000000001,479.0,0.608,1.754,415,532,MeCN,360.0,349.0,437.0,443.0,340.0,359.0,485.0,494.0 +11,CN1C(/N=N/C2=CC=CC=C2)=CC=C1,6.500000000000001e-05,MeCN,84.0,82.0,385.0,2.21,412.0,,333.0,1.62,423.0,0.157,1.791,415,532,MeCN,351.0,338.0,440.0,444.0,325.0,290.0,422.0,494.0 +12,CN1C(/N=N/C2=CC=CC=C2)=NC=C1,2.2e-05,MeCN,98.0,,363.0,1.7,417.0,0.126,,,,,1.835,363,532,MeCN,342.0,338.0,455.0,470.0,337.0,321.0,489.0,491.0 +13,CN(C=N1)C=C1/N=N/C2=CC=CC=C2,3.3e-06,MeCN,95.0,,336.0,1.48,450.0,,,,,,1.8530000000000002,365,532,MeCN,329.0,309.0,460.0,461.0,282.0,301.0,432.0,459.0 +14,CN1C(/N=N/C2=CC=CC=C2)=CN=C1,1.2e-06,MeCN,98.0,45.0,362.0,2.58,,,,,,,1.81,365,455,MeCN,343.0,329.0,438.0,457.0,301.0,313.0,426.0,484.0 +15,CN(N=C1)C=C1/N=N/C2=C(F)C=CC=C2F,4.8e-10,DMSO/MeCN,92.0,42.0,316.0,,413.0,,282.0,,400.0,,,UVA,420,MeCN,258.0,256.0,421.0,424.0,312.0,318.0,467.0,467.0 +16,CN(N=C1C)C(C)=C1/N=N/C2=C(F)C=CC=C2F,7.84e-08,MeCN,93.0,77.0,328.0,,425.0,,297.0,,422.0,,,UVA,420,MeCN,292.0,282.0,437.0,439.0,317.0,327.0,458.0,470.0 +17,CN(N=C1C)C(C)=C1/N=N/C2=C(Cl)C=CC=C2Cl,6.95e-06,MeCN,80.0,85.0,328.0,,424.0,,299.0,,425.0,,,UVA,420,MeCN,294.0,272.0,435.0,441.0,304.0,308.0,441.0,445.0 +18,CN(N=C1C)C(C)=C1/N=N/C2=C(OC)C=CC=C2OC,7.22e-08,MeCN,81.0,73.0,307.0,,432.0,,293.0,,426.0,,,UVA,420,MeCN,287.0,278.0,442.0,443.0,325.0,333.0,466.0,478.0 +19,C1(/N=N/C2=CC=CC=C2)=CC=CC=C1,4.8135200000000006e-05,MeCN,,,317.0,20000.0,444.0,400.0,280.0,,430.0,1000.0,,>500,410,MeCN,,,,,,,, +20,FC1=CC=CC=C1/N=N/C2=C(F)C=CC=C2,1.75037e-05,MeCN at 60C,66.0,82.0,325.0,20000.0,448.0,700.0,275.0,,420.0,1200.0,,>500,410,MeCN,346.0,,500.0,,322.0,,466.0, +21,FC1=CC=CC(F)=C1/N=N/C2=CC=CC=C2,7.70164e-06,MeCN at 60C,74.0,82.0,309.0,20000.0,451.0,700.0,275.0,,419.0,1000.0,,>500,410,MeCN,341.0,,498.0,,315.0,,463.0, +22,FC1=CC=CC(F)=C1/N=N/C2=C(F)C=CC=C2F,2.0928360000000003e-06,MeCN at 60C,86.0,91.0,305.0,18000.0,456.0,1000.0,280.0,,414.0,1600.0,,>500,410,MeCN,339.0,,525.0,,326.0,,452.0, +23,FC1=CC(F)=CC(F)=C1/N=N/C(C(F)=C2)=C(F)C=C2F,9.6e-06,MeCN at 60C,94.0,91.0,309.0,20000.0,450.0,900.0,280.0,,414.0,1500.0,,>500,410,MeCN,342.0,,510.0,,310.0,,453.0, +24,FC1=C(F)C=C(F)C(F)=C1/N=N/C2=C(F)C(F)=CC(F)=C2F,7.131139999999999e-06,MeCN at 60C,92.0,92.0,303.0,16000.0,456.0,700.0,280.0,,413.0,1200.0,,>500,410,MeCN,338.0,,531.0,,363.0,,439.0, +25,FC1=C(F)C(F)=C(F)C(F)=C1/N=N/C2=C(F)C(F)=C(F)C(F)=C2F,4.1e-05,MeCN at 60C,91.0,90.0,310.0,20000.0,453.0,900.0,,,413.0,1600.0,,>500,410,MeCN,,,,,,,, +26,FC1=CC=CC(F)=C1/N=N/C2=CC=C(C(OCC)=O)C=C2,9.168610000000001e-06,MeCN at 60C,75.0,88.0,316.0,22000.0,453.0,700.0,255.0,,417.0,1000.0,,>500,410,MeCN,354.0,,523.0,,326.0,,471.0, +27,FC1=CC(C(OCC)=O)=CC(F)=C1/N=N/C2=C(F)C=C(C(OCC)=O)C=C2F,1.283606e-05,MeCN at 60C,90.0,97.0,314.0,19000.0,469.0,1000.0,,,419.0,1700.0,,>500,410,MeCN,,,,,,,, +28,FC1=CC(C(OCC)=O)=CC(F)=C1/N=N/C2=C(F)C=CC=C2F,6.41803e-06,MeCN at 60C,95.0,95.0,310.0,19000.0,460.0,1000.0,255.0,,416.0,1700.0,,>500,410,MeCN,353.0,,542.0,,336.0,,460.0, +29,FC1=CC(C(OCC)=O)=CC(F)=C1/N=N/C2=CC=C(C(OCC)=O)C=C2,2.4067600000000003e-05,MeCN at 60C,61.0,95.0,320.0,25000.0,460.0,1000.0,255.0,,419.0,1400.0,,>500,410,MeCN,363.0,,535.0,,325.0,,475.0, +30,FC1=CC(C(OCC)=O)=CC(F)=C1/N=N/C2=CC=CC=C2,2.7505840000000003e-05,MeCN at 60C,79.0,89.0,316.0,21000.0,456.0,900.0,255.0,,419.0,1300.0,,>500,410,MeCN,350.0,,508.0,,320.0,,468.0, +31,C12=CC=CC=C1CCC3=CC=CC=C3/N=N\2,4.2786899999999995e-05,hexane,100.0,92.0,,,500.0,,,,400.0,,,520,385,hexane,,,,,,,, +32,CC(NC(C=C1)=CC(OC)=C1/N=N/C2=C(OC)C=C(NC(C)=O)C=C2)=O,0.00010133729999999999,DMSO,,,338.0,16170.0,480.0,4030.0,,,,,,530-560,450-460,DMSO,,,,,,,, +33,CC(NC(C=C1OC)=CC(OC)=C1/N=N/C2=C(OC)C=C(NC(C)=O)C=C2OC)=O,5.73038e-07,DMSO,80.0,85.0,345.0,,490.0,,320.0,,450.0,,,530-560,450-460,DMSO,,,,,,,, +34,COC(C=CN=C1)=C1/N=N/C2=CC=CC=C2,8.767799999999999e-09,toluene,90.0,87.0,332.0,11535.0,443.0,609.0,,,430.0,,,365,440,toluene,,,,,,,, +35,C1(/N=N/C2=CC=CC=C2)=CC=CN=C1,8.44478e-07,toluene,63.0,80.0,322.0,37246.0,448.0,923.0,,,440.0,,,365,440,toluene,,,,,,,, +36,CC1=C(/N=N/C2=CC=CC=C2)C=NC=C1,1.92541e-06,toluene,72.0,83.0,322.0,14151.0,455.0,328.0,,,436.0,,,365,440,toluene,,,,,,,, +37,CC(C)C1=C(/N=N/C2=CC=CC=C2)C=NC=C1,6.09307e-07,toluene,75.0,75.0,323.0,14964.0,453.0,530.0,300.0,,442.0,,,365,440,toluene,,,,,,,, +38,IC1=C(/N=N/C2=CC=CC=C2)C=NC=C1,1.6742700000000002e-06,toluene,81.0,81.0,330.0,14540.0,,,,,432.0,,,365,440,toluene,,,,,,,, +39,CN(C)C1=C(/N=N/C2=CC=CC=C2)C=NC=C1,6.211e-06,toluene,63.0,63.0,313.0,7580.0,404.0,5310.0,,,400.0,,,365,440,toluene,,,,,,,, +40,O=C(N(CCC)C=C1/N=N/C2=CC=C(C(C)(C)C)C=C2)NC1=O,9.8739e-07,toluene,100.0,100.0,375.0,,450.0,,,,450.0,,,600,430,toluene,,,,,,,, +41,O=C(COC1=C(/N=N\C2=C(OC3)C=CC=C2)C=CC=C1)O[C@H]4[C@H](OCC5=CC=CC=C5)[C@@H](OCC6=CC=CC=C6)[C@H](SC7=CC=CC=C7)O[C@@H]4COC3=O,1.573046e-07,MeCN,95.0,53.0,310.0,,460.0,,,,,,,365,435,MeCN,,,,,,,, +42,CC1=C(C(C)=NN1)/N=N/C2=C(F)C=CC=C2,4.55e-05,,90.0,75.0,334.0,,418.0,,287.0,,442.0,,,365,CFL white light,MeCN,,,,,,,, +43,CC1=C(C(C)=NN1)/N=N/C2=CC(F)=CC=C2,0.00185,,87.0,74.0,334.0,,417.0,,292.0,,437.0,,,365,CFL white light,MeCN,,,,,,,, +44,CC1=C(C(C)=NN1)/N=N/C2=CC=C(F)C=C2,0.00162,,85.0,96.0,330.0,,426.0,,293.0,,436.0,,,365,CFL white light,MeCN,,,,,,,, +45,CC1=C(C(C)=NN1)/N=N/C2=C(Cl)C=CC=C2,0.00403,,84.0,86.0,339.0,,426.0,,292.0,,432.0,,,365,CFL white light,MeCN,,,,,,,, +46,CC1=C(C(C)=NN1)/N=N/C2=CC(Cl)=CC=C2,0.0114,,80.0,77.0,336.0,,418.0,,290.0,,418.0,,,365,CFL white light,MeCN,,,,,,,, +47,CC1=C(C(C)=NN1)/N=N/C2=CC=C(Cl)C=C2,0.0016699999999999998,,90.0,94.0,336.0,,430.0,,295.0,,439.0,,,365,CFL white light,MeCN,,,,,,,, +48,CC1=C(C(C)=NN1)/N=N/C2=C(Br)C=CC=C2,0.0042899999999999995,,88.0,72.0,340.0,,424.0,,289.0,,431.0,,,365,CFL white light,MeCN,,,,,,,, +49,CC1=C(C(C)=NN1)/N=N/C2=CC(Br)=CC=C2,0.0587,,86.0,73.0,335.0,,416.0,,296.0,,437.0,,,365,CFL white light,MeCN,,,,,,,, +50,CC1=C(C(C)=NN1)/N=N/C2=CC=C(Br)C=C2,0.00179,,92.0,72.0,337.0,,416.0,,293.0,,440.0,,,365,CFL white light,MeCN,,,,,,,, +51,CC1=C(C(C)=NN1)/N=N/C2=CC(O)=CC=C2,0.00288,,86.0,69.0,330.0,,412.0,,292.0,,437.0,,,365,CFL white light,MeCN,,,,,,,, +52,CC1=C(C(C)=NN1)/N=N/C2=C(C(F)(F)F)C=CC=C2,0.32799999999999996,,41.0,87.0,335.0,,428.0,,327.0,,437.0,,,365,CFL white light,MeCN,,,,,,,, +53,CC1=C(C(C)=NN1)/N=N/C2=CC(C(F)(F)F)=CC=C2,0.00265,,83.0,86.0,332.0,,419.0,,294.0,,436.0,,,365,CFL white light,MeCN,,,,,,,, +54,CC1=C(C(C)=NN1)/N=N/C2=CC=C(C(F)(F)F)C=C2,0.0296,,79.0,80.0,334.0,,392.0,,297.0,,436.0,,,365,CFL white light,MeCN,,,,,,,, +55,CC1=C(C(C)=NN1)/N=N/C2=C(OC)C=CC=C2,0.0010400000000000001,,92.0,56.0,350.0,,421.0,,294.0,,436.0,,,365,CFL white light,MeCN,,,,,,,, +56,CC1=C(C(C)=NN1)/N=N/C2=CC(OC)=CC=C2,0.00297,,85.0,65.0,330.0,,419.0,,292.0,,437.0,,,365,CFL white light,MeCN,,,,,,,, +57,CC1=C(C(C)=NN1)/N=N/C2=CC=C(OC)C=C2,0.0012,,92.0,68.0,342.0,,403.0,,301.0,,441.0,,,365,CFL white light,MeCN,,,,,,,, +58,CC1=C(C(C)=NN1)/N=N/C2=C(C)C=CC=C2,0.00692,,92.0,80.0,336.0,,423.0,,292.0,,435.0,,,365,CFL white light,MeCN,,,,,,,, +59,CC1=C(C(C)=NN1)/N=N/C2=CC(C)=CC=C2,0.00199,,88.0,61.0,331.0,,419.0,,292.0,,441.0,,,365,CFL white light,MeCN,,,,,,,, +60,CC1=C(C(C)=NN1)/N=N/C2=CC=C(C)C=C2,0.00145,,90.0,73.0,335.0,,416.0,,295.0,,437.0,,,365,CFL white light,MeCN,,,,,,,, +61,CC1=C(C(C)=NN1)/N=N/C2=CC(C(O)=O)=CC=C2,0.0304,,81.0,65.0,332.0,,419.0,,295.0,,435.0,,,365,CFL white light,MeCN,,,,,,,, +62,CC1=C(C(C)=NN1)/N=N/C2=CC=C(C(O)=O)C=C2,0.0441,,83.0,81.0,342.0,,410.0,,300.0,,441.0,,,365,CFL white light,MeCN,,,,,,,, +63,CC1=C(C(C)=NN1)/N=N/C2=CC(NC(C)=O)=CC=C2,0.0544,,86.0,78.0,329.0,,423.0,,285.0,,438.0,,,365,CFL white light,MeCN,,,,,,,, +64,CC1=C(C(C)=NN1)/N=N/C2=CC=C(NC(C)=O)C=C2,0.00144,,91.0,68.0,350.0,,410.0,,303.0,,445.0,,,365,CFL white light,MeCN,,,,,,,, +65,CC1=NOC(C)=C1/N=N/C2=CC=CC=C2,,,65.0,81.0,315.0,,422.0,,302.0,,428.0,,,,,,334.0,,0.0,,291.0,,485.0, +66,CC1=NOC(C)=C1/N=N/C2=C(F)C=CC=C2,,,48.0,80.0,321.0,,416.0,,313.0,,422.0,,,,,,,,,,,,, +67,CC1=NOC(C)=C1/N=N/C2=CC(F)=CC=C2,,,,,315.0,,421.0,,309.0,,428.0,,,,,,,,,,,,, +68,CC1=NOC(C)=C1/N=N/C2=CC=C(F)C=C2,,,,,318.0,,421.0,,296.0,,428.0,,,,,,,,,,,,, +69,CC1=NOC(C)=C1/N=N/C2=C(Cl)C=CC=C2,,,,,321.0,,424.0,,304.0,,426.0,,,,,,,,,,,,, +70,CC1=NOC(C)=C1/N=N/C2=CC(Cl)=CC=C2,,,,,315.0,,425.0,,294.0,,429.0,,,,,,,,,,,,, +71,CC1=NOC(C)=C1/N=N/C2=CC=C(Cl)C=C2,,,,,323.0,,423.0,,294.0,,429.0,,,,,,,,,,,,, +72,CC1=NOC(C)=C1/N=N/C2=C(Br)C=CC=C2,,,,,321.0,,428.0,,310.0,,428.0,,,,,,,,,,,,, +73,CC1=NOC(C)=C1/N=N/C2=CC(Br)=CC=C2,,,,,315.0,,423.0,,306.0,,429.0,,,,,,,,,,,,, +74,CC1=NOC(C)=C1/N=N/C2=CC=C(Br)C=C2,,,,,325.0,,421.0,,295.0,,432.0,,,,,,,,,,,,, +75,CC1=NOC(C)=C1/N=N/C2=CC=C(I)C=C2,,,,,330.0,,424.0,,295.0,,432.0,,,,,,,,,,,,, +76,CC1=NOC(C)=C1/N=N/C2=CC(O)=CC=C2,,,,,313.0,,418.0,,288.0,,432.0,,,,,,,,,,,,, +77,CC1=NOC(C)=C1/N=N/C2=CC(C(F)(F)F)=CC=C2,,,,,314.0,,418.0,,308.0,,426.0,,,,,,,,,,,,, +78,CC1=NOC(C)=C1/N=N/C2=CC=C(C(F)(F)F)C=C2,,,,,312.0,,425.0,,309.0,,429.0,,,,,,,,,,,,, +79,CC1=NOC(C)=C1/N=N/C2=C(OC)C=CC=C2,,,,,311.0,,414.0,,285.0,,426.0,,,,,,,,,,,,, +80,CC1=NOC(C)=C1/N=N/C2=CC(OC)=CC=C2,,,,,312.0,,423.0,,289.0,,430.0,,,,,,,,,,,,, +81,CC1=NOC(C)=C1/N=N/C2=CC=C(OC)C=C2,,,,,337.0,,403.0,,309.0,,434.0,,,,,,,,,,,,, +82,CC1=NOC(C)=C1/N=N/C2=C([N+]([O-])=O)C=CC=C2,,,,,318.0,,421.0,,318.0,,415.0,,,,,,,,,,,,, +83,CC1=NOC(C)=C1/N=N/C2=CC=C([N+]([O-])=O)C=C2,,,,,332.0,,431.0,,295.0,,436.0,,,,,,,,,,,,, +84,CC1=NOC(C)=C1/N=N/C2=CC=C(C)C=C2,,,,,323.0,,420.0,,308.0,,430.0,,,,,,,,,,,,, +85,CC1=NOC(C)=C1/N=N/C2=CC(NC(C)=O)=CC=C2,,,,,315.0,,429.0,,295.0,,429.0,,,,,,,,,,,,, +86,CC1=NOC(C)=C1/N=N/C2=CC=C(NC(C)=O)C=C2,,,,,342.0,,416.0,,315.0,,437.0,,,,,,,,,,,,, +87,CC1=C(/N=N/C2=C3C=CC=CC3=CC=C2)C(C)=NO1,,,,,362.0,,439.0,,342.0,,440.0,,,,,,,,,,,,, +88,CC1=C(/N=N/C2=CC(Cl)=CC=C2Cl)C(C)=NO1,,,,,320.0,,430.0,,298.0,,427.0,,,,,,,,,,,,, +89,CC1=C(/N=N/C2=C(Cl)C=CC=C2Cl)C(C)=NO1,,,,,297.0,,429.0,,292.0,,421.0,,,,,,,,,,,,, +90,CC1=C(/N=N/C2=CC=C(F)C=C2F)C(C)=NO1,,,,,324.0,,420.0,,323.0,,420.0,,,,,,,,,,,,, +91,CC1=C(/N=N/C2=CC(F)=CC=C2F)C(C)=NO1,,,,,328.0,,417.0,,287.0,,422.0,,,,,,,,,,,,, +92,CC1=C(/N=N/C2=C(F)C=CC=C2F)C(C)=NO1,,,,,309.0,,419.0,,305.0,,419.0,,,,,,,,,,,,, +93,CC1=C(/N=N/C2=CC(F)=CC(F)=C2)C(C)=NO1,,,,,315.0,,417.0,,297.0,,429.0,,,,,,,,,,,,, +94,CC1=C(/N=N/C2=CC=CC(N)=C2)C(C)=NO1,,,,,315.0,,373.0,,290.0,,428.0,,,,,,,,,,,,, +95,CC1=C(/N=N/C2=CC=CC=C2C#N)C(C)=NO1,,,,,325.0,,431.0,,304.0,,434.0,,,,,,,,,,,,, +96,CC1=C(/N=N/C2=CC=CN=C2)C(C)=NO1,,,,,316.0,,421.0,,311.0,,429.0,,,,,,,,,,,,, +97,CC1=CC=C(/N=N/C2=CC=CS2)C=C1,,,,,365.0,,450.0,,285.0,,450.0,,,,,,320.0,,0.0,,248.0,,0.0, +98,NC(C=C1)=CC=C1N=NC2=NNC=C2,,,,,391.0,,,,,,452.0,,,,,,,,,,,,, +99,COC(C=C1)=CC=C1N=NC2=NNC=C2,,,,,344.0,,,,,,430.0,,,,,,,,,,,,, +100,CC(C=C1)=CC=C1N=NC2=NNC=C2,,,,,332.0,,,,,,430.0,,,,,,,,,,,,, +101,C1(/N=N/C2=CC=NN2)=CC=NN1,,,,,320.0,,,,,,430.0,,,,,,,,,,,,, +102,[H]C(C=C1)=CC=C1N=NC2=NNC=C2,,,,,324.0,,,,,,423.0,,,,,,,,,,,,, +103,BrC(C=C1)=CC=C1N=NC2=NNC=C2,,,,,331.0,,,,,,421.0,,,,,,,,,,,,, +104,FC1=CC=CC=C1N=NC2=NNC=C2,,,,,328.0,,,,,,421.0,,,,,,,,,,,,, +105,O=C(O)C(C=C1)=CC=C1N=NC2=NNC=C2,,,,,328.0,,,,,,425.0,,,,,,,,,,,,, +106,O=C(C1=CC=C(/N=N/C2=NNC=C2)C=C1)OCC,,,,,331.0,,,,,,422.0,,,,,,,,,,,,, +107,CC(C(C=C1)=CC=C1N=NC2=NNC=C2)=O,,,,,322.0,,,,,,415.0,,,,,,,,,,,,, +108,[O-][N+](C(C=C1)=CC=C1N=NC2=NNC=C2)=O,,,,,340.0,,,,,,418.0,,,,,,,,,,,,, diff --git a/examples/molecular-photoswitches/photoswitches.xyz b/examples/molecular-photoswitches/photoswitches.xyz new file mode 100644 index 00000000..0d20bc63 --- /dev/null +++ b/examples/molecular-photoswitches/photoswitches.xyz @@ -0,0 +1,2108 @@ +14 +smiles="C[N]1N=NC(=N1)N=NC2=CC=CC=C2" val="2.1e-07" +C 5.08600 -0.50260 0.36610 +N 3.74030 -1.03250 0.11510 +N 3.40740 -2.29740 -0.01080 +N 2.10290 -2.41540 -0.23190 +C 1.57720 -1.17720 -0.24860 +N 2.61890 -0.35040 -0.03080 +N 0.19840 -0.80620 -0.45430 +N -0.26170 0.15130 0.27160 +C -1.62180 0.51550 0.06710 +C -2.01990 1.80830 -0.20140 +C -3.34380 2.13770 -0.39600 +C -4.26850 1.11800 -0.31200 +C -3.87660 -0.16660 -0.04560 +C -2.55740 -0.48890 0.14730 +14 +smiles="C[N]1C=NC(=N1)N=NC2=CC=CC=C2" val="3.8e-07" +C 5.07210 -0.06210 -0.20620 +N 3.71340 -0.48440 0.11520 +C 3.43160 -1.46080 1.00650 +N 2.09200 -1.57700 1.04490 +C 1.52630 -0.68210 0.18520 +N 2.57100 -0.03440 -0.36150 +N 0.13920 -0.53100 -0.02680 +N -0.46930 0.57670 0.16260 +C -1.86900 0.57790 -0.09240 +C -2.44760 1.30580 -1.11580 +C -3.80690 1.29310 -1.34590 +C -4.65050 0.54390 -0.55330 +C -4.09330 -0.18600 0.46860 +C -2.72030 -0.16910 0.69600 +14 +smiles="C[N]1C=CC(=N1)N=NC2=CC=CC=C2" val="1.1e-07" +C -4.84100 -0.95190 0.29200 +N -3.65000 -0.15720 0.09330 +C -3.57240 0.99130 -0.59730 +C -2.25720 1.39260 -0.52240 +C -1.55120 0.45270 0.23160 +N -2.44730 -0.46330 0.57750 +N -0.14450 0.50890 0.54210 +N 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