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sdf_2.csv
We can make this file beautiful and searchable if this error is corrected: It looks like row 2 should actually have 94 columns, instead of 74 in line 1.
3 lines (3 loc) · 3.34 KB
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sdf_2.csv
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ZINC000191583186,5.605219996833657,5.056429357277703,nan,4,1.5149015019717655,1.4720415536611848,1.5610762283636115,"[15, 13, 16, 17]",-79.9987689699916,[!#1:1][CX4:2]!@[CX4:3][!#1:4],specific,exact,False,8,1.1629499135175863,1.0138763654377367,nan,"[16, 13, 10, 6]",-159.99678602096148,[*:1]~[CX4:2]!@[NX4:3]~[*:4],general,exact,False,7,1.1627673850560352,1.0137656230416119,nan,"[8, 6, 10, 13]",-159.9987199068972,[*:1]~[CX4:2]!@[NX4:3]~[*:4],general,exact,False,5,1.0408019376654853,0.8903165100240227,1.2452601666364487,"[19, 18, 17, 16]",0.27343903595492747,[a:1][c:2]!@[CX4H2:3][CX4:4],specific,exact,False,3,0.34528595288770225,0.33914296320237924,0.3514895675876632,"[4, 5, 6, 8]",59.99348627709831,[!#1:1][CX4:2]!@[CX4:3][!#1:4],specific,exact,False,1,0.34522247008497436,0.33908125045590787,0.3514242249136928,"[5, 6, 8, 9]",60.00831008335173,[!#1:1][CX4:2]!@[CX4:3][!#1:4],specific,exact,False,0,0.02635434808368613,0.013789212541832876,0.03918709847466442,"[18, 23, 24, 25]",-0.0040091720895600565,[a:1][a:2]!@[NX3:3][!#1:4],specific,exact,False,6,0.006707819673103034,-0.022299325452382023,0.037155275308878924,"[27, 4, 5, 6]",89.99270199528776,[a:1][c:2]!@[CX4H2:3][CX4:4],specific,exact,False,2,0.00022866789331876802,-0.0032847956345907203,0.0037593249345717616,"[13, 16, 17, 18]",-179.997919361389,[!#1:1][CX4H2:2]!@[CX4H2:3][!#1:4],specific,exact,False
ZINC000159533726,3.440838280823955,2.4289098751947322,nan,4,2.1206363671576907,1.2832134972295552,nan,"[16, 1, 3, 4]",-120.00615479360211,[NH1:1][CX4:2]!@[CX3:3]=[O:4],specific,exact,False,0,0.8752468812310884,0.773987448810736,0.9962523424953412,"[14, 6, 5, 3]",-150.00414282183715,"[a:1][a:2]!@[NH1:3][C,c:4]",specific,exact,False,3,0.39562014452426714,0.3888043941382421,0.40251512333759515,"[16, 19, 20, 22]",-61.38963312922269,[!#1:1][CX4:2]!@[CX4:3][!#1:4],specific,exact,False,2,0.026408724999889943,0.013841973955324827,0.03924319628256051,"[7, 8, 9, 10]",0.005349331640332753,[a:1][a:2]!@[NX3:3][!#1:4],specific,exact,False,5,0.011319227988804137,-0.012464309920902417,0.035700147597479415,"[0, 1, 16, 18]",-179.99253735514415,[*:1]~[CX4:2]!@[NX4:3]~[*:4],general,exact,False,6,0.01114072330755745,-0.01263239662804397,0.03550998609413992,"[20, 19, 16, 1]",179.9962690609747,[*:1]~[CX4:2]!@[NX4:3]~[*:4],general,exact,False,1,0.0004662116146574302,-0.005840732390179348,0.0067503330382944204,"[4, 3, 5, 6]",0.005414872624075482,[O:1]=[CX3:2]!@[NX3H1:3][!#1:4],specific,exact,False
ZINC000151228439,2.6254850156147613,2.1481317994215723,3.2248541322315853,4,1.2261404216241005,1.0624704033253995,1.4487026903383522,"[16, 1, 3, 6]",160.0003287996878,[*:1]~[CX4:2]!@[NX4:3]~[*:4],general,exact,False,1,0.7072729781090777,0.5657264515554503,0.8932015389124958,"[11, 10, 7, 9]",-120.00211031322509,"[a:1][c:2]!@[CX4H0:3][N,O:4]",specific,exact,False,0,0.3450126608448396,0.338874330049487,0.3512114446836594,"[3, 6, 7, 8]",60.001998575596204,[!#1:1][CX4:2]!@[CX4:3][!#1:4],specific,exact,False,2,0.19399550580280375,0.133121574139351,0.26107092644386387,"[26, 16, 1, 3]",-120.31533631847783,"[a:1][c:2]!@[CX4H1:3][N,O:4]",specific,exact,False,3,0.1420856999880718,0.06072392664085746,0.23533248458078143,"[20, 19, 18, 25]",0.2932336556874904,[*:1]~[cX3:2]!@[n:3]~[*:4],general,exact,False,5,0.010977749245867963,-0.012784886288973146,0.035335047272432724,"[7, 6, 3, 1]",179.99910432485186,[*:1]~[CX4:2]!@[NX4:3]~[*:4],general,exact,False