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@asad asad/AtomTypeTest
Created Jun 9, 2011

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Atom typing
KEGG ID Atom Count Formula Failed Cases
C00023.mol 1 Fe Fe,
C00032.mol 43 C34FeN4O4 Fe,
C00034.mol 1 Mn Mn,
C00038.mol 1 Zn Zn,
C00070.mol 1 Cu Cu,
C00125.mol 65 C42FeN8O8S2R4 Fe,
C00126.mol 65 C42FeN8O8S2R4 Fe,
C00150.mol 1 Mo Mo,
C00194.mol 109 C72CoN18O17P Co,
C00210.mol 81 C53CoN11O15P Co,
C00324.mol 13 C6FeN6 Fe,
C00524.mol 65 C42FeN8O8S2R4 Fe,
C00541.mol 91 C62CoN13O14P Co,
C00703.mol 1 Hg Hg,
C00748.mol 63 C42FeN4O16 Fe,
C00824.mol 2 FeS Fe,
C00853.mol 91 C62CoN13O14P Co,
C00985.mol 10 C7HgO2 Hg,
C00992.mol 92 C62CoN13O15P Co,
C01319.mol 1 Hg Hg,
C01343.mol 2 HgR Hg,
C01413.mol 1 Cd Cd,
C01478.mol 5 AsO4 As,
C01486.mol 3 ClO2 Cl,
C01731.mol 5 HgS2R2 Hg,
C01783.mol 7 C6Hg Hg,
C01793.mol 66 C54HMgN4O5R Mg,
C01913.mol 13 C6FeN6 Fe,
C02139.mol 45 C35MgN4O5 Mg,
C02202.mol 30 C25N4O N,
C02823.mol 93 C63CoN14O14P Co,
C02834.mol 86 C34N3O42S5R2 S,
C02880.mol 45 C35MgN4O5 Mg,
C03444.mol 11 C7ClHgO2 Hg,
C03516.mol 43 C34MgN4O4 Mg,
C04054.mol 90 C60CoN13O15P Co,
C04536.mol 44 C35MgN4O4 Mg,
C04665.mol 91 C61CoN13O15P Co,
C05009.mol 54 C38FeN6O6SR2 Fe,
C05172.mol 5 O3PSe Se,
C05306.mol 65 C55MgN4O5 Mg,
C05307.mol 67 C55HMgN4O6 Mg,
C05684.mol 4 O3Se Se,
C05686.mol 27 C10N5O10PSe Se,
C05690.mol 10 C6NO2Se Se,
C05691.mol 27 C15N6O5Se Se,
C05696.mol 31 C10N5O13P2Se Se,
C05697.mol 5 O4Se Se,
C05705.mol 9 C3NO4Se Se,
C05706.mol 11 C6NO3Se Se,
C05708.mol 10 C5NO3Se Se,
C05773.mol 65 C45HCoN4O14 Co,
C05774.mol 68 C48CoN11O8 Co,
C05776.mol 92 C62CoN13O14PR Co,
C05777.mol 62 C42N6NiO13 Ni,
C06020.mol 46 C20CoN4R21 Co,
C06021.mol 45 C19CoN4R21 Co,
C06227.mol 16 C3FeN3O6R3 Fe,
C06228.mol 49 C27FeN9O12 Fe,
C06229.mol 27 C12FeO14 Fe,
C06230.mol 49 C30FeN3O15 Fe,
C06409.mol 106 C69CoN17O16PR2 Co,
C06410.mol 107 C70CoN17O16PR2 Co,
C06453.mol 92 C63CoN13O14P Co,
C06488.mol 54 C41N6O5S2 S,S,
C06504.mol 65 C45HCoN6O12 Co,
C06505.mol 64 C45CoN6O12 Co,
C06506.mol 82 C55CoN11O15 Co,
C06507.mol 82 C55CoN15O11 Co,
C06508.mol 86 C58CoN16O11 Co,
C06509.mol 90 C58CoN16O14P Co,
C06510.mol 113 C68CoN21O21P2 Co,
C06550.mol 8 C2AsO5 As,
C06696.mol 1 Pb Pb,
C06710.mol 1 Ag Ag,
C06767.mol 44 C34ClFeN4O4 Fe,
C06911.mol 5 Cl2N2Pt Pt,
C07269.mol 13 C5FeN6O Fe,
C07279.mol 7 C2AsNO3 As,
C07294.mol 5 CAsO3 As,
C07308.mol 5 C2AsO2 As,
C07597.mol 40 C25FeN6O8 Fe,
C07638.mol 45 C12H2Na3O26Sb2 Sb,Sb,Na,Na,Na,
C07695.mol 17 C5FeN6Na2O3 Fe,
C07755.mol 3 Cl2Mg Mg,
C07870.mol 12 C7BiO4 Bi,
C07876.mol 3 MgO2 Mg,
C07964.mol 6 CLi2O3 Li,Li,
C07995.mol 21 C14MgO6 Mg,
C08040.mol 4 I3K I,K,
C08130.mol 3 CaCl2 Ca,
C08193.mol 13 C6AuO5S Au,
C08230.mol 92 C62CoN13O15P Co,
C11065.mol 18 C12Cl2NO3 O,
C11146.mol 3 CClHg Hg,
C11151.mol 11 C8HgO2 Hg,
C11215.mol 5 AsO4 As,
C11223.mol 19 C9FeN3S6 Fe,
C11242.mol 67 C55HMgN4O6 Mg,
C11243.mol 67 C55HMgN4O6 Mg,
C11244.mol 58 C44HMgN4O4R4 Mg,
C11316.mol 25 C24As As,
C11336.mol 21 C13HgNO6 Hg,
C11340.mol 27 C8K2O15Sb2 Sb,Sb,
C11538.mol 63 C42CoN4O16 Co,
C11539.mol 64 C43CoN4O16 Co,
C11540.mol 65 C44CoN4O16 Co,
C11541.mol 66 C45CoN4O16 Co,
C11542.mol 65 C44CoN4O16 Co,
C11543.mol 66 C44HCoN4O16 Co,
C11545.mol 65 C45HCoN4O14 Co,
C11627.mol 5 O4V V,
C11744.mol 20 C12As2Cl2N2O2 As,As,
C11829.mol 45 C35MgN4O5 Mg,
C11830.mol 45 C35MgN4O5 Mg,
C11831.mol 45 C35MgN4O5 Mg,
C11832.mol 45 C35MgN4O5 Mg,
C11850.mol 66 C55HMgN4O5 Mg,
C11906.mol 4 AsNaO2 As,
C12217.mol 7 C3FeN3 Fe,
C12218.mol 5 C2FeN2 Fe,
C12277.mol 3 CaO2 Ca,
C12567.mol 2 MgO Mg,
C12568.mol 2 KO K,
C12570.mol 2 OZn Zn,
C12666.mol 37 C25H3NaO8 Na,
C13086.mol 15 C6Ge2O7 Ge,Ge,
C13102.mol 13 BiN3O9 Bi,
C13106.mol 31 C16GdN5O9 Gd,
C13140.mol 2 CaO Ca,
C13189.mol 3 Br2Ca Ca,
C13377.mol 3 Cl2Hg Hg,
C13511.mol 40 C18FeO21 Fe,
C13515.mol 2 ORb Rb,
C13619.mol 5 As2O3 As,As,
C13681.mol 16 C8BF4N3 B,F,F,F,F,
C13881.mol 1 Ba Ba,
C13884.mol 1 Sr Sr,
C13932.mol 25 Cl6N14O2Ru3 Ru,Ru,Ru,O,O,
C14282.mol 7 C4ClHgO Hg,
C14819.mol 1 Fe Fe,
C15226.mol 2 ClTl Tl,
C15227.mol 11 Cr2K2O7 Cr,Cr,
C15231.mol 13 C4MnN2S4R2 Mn,
C15233.mol 3 CdCl2 Cd,
C15234.mol 9 N2O6Pb Pb,
C15235.mol 4 Cl3Sb Sb,
C15426.mol 12 C6Hg2I2O2 Hg,Hg,
C15455.mol 7 MoNa2O4 Mo,
C15471.mol 1 Bi Bi,
C15473.mol 1 Li Li,
C15670.mol 60 C49FeN4O6 Fe,
C15672.mol 59 C49FeN4O5 Fe,
C15817.mol 57 C40FeN6O8S2 Fe,
C16242.mol 66 C45CoN4O16 Co,
C16243.mol 64 C43CoN4O16 Co,
C16244.mol 67 C45HCoN4O16 Co,
C16455.mol 1 Ra Ra,
C16456.mol 1 Ra Ra,
C16457.mol 1 Ra Ra,
C16459.mol 3 O2Si Si,
C16460.mol 1 Be Be,
C16540.mol 46 C35MgN4O6 Mg,
C16541.mol 46 C35MgN4O6 Mg,
C17061.mol 1 Rb Rb,
C17379.mol 2 OPb Pb,
C17382.mol 13 C6FeO6 Fe,
C17388.mol 27 C12CaO14 Ca,
C17392.mol 2 CaS Ca,
C17401.mol 64 C43CoN4O16 Co,
C17477.mol 27 C12CaO14 Ca,
C17732.mol 3 MgO2 Mg,
C18151.mol 66 C55MgN4O6 Mg,
C18152.mol 45 C35MgN4O5 Mg,
C18153.mol 46 C35MgN4O6 Mg,
C18154.mol 46 C35MgN4O6 Mg,
C18155.mol 46 C35MgN4O6 Mg,
C18156.mol 46 C35MgN4O6 Mg,
C18157.mol 41 C33MgN4O3 Mg,
C18160.mol 41 C30MgN4O4R2 Mg,
C18161.mol 42 C31MgN4O4R2 Mg,
C18162.mol 56 C45MgN4O4R2 Mg,
C18163.mol 57 C46MgN4O4R2 Mg,
C18341.mol 20 C6HNa3O9P Na,Na,Na,
C18368.mol 3 ClO2 Cl,
C18379.mol 11 C6CaO4 Ca,
C18380.mol 17 C10CaO6 O,O,Ca,
C18381.mol 3 CaI2 Ca,
C18384.mol 11 C6MgO4 O,Mg,O,
C18385.mol 6 Na2O3Se Se,
C18453.mol 32 C19N4NaO8 Na,
C18566.mol 3 CaO2 Ca,
C18567.mol 7 O4STl2 Tl,Tl,
C18647.mol 13 As2Ca3O8 As,As,
C18648.mol 6 AsO4Pb As,Pb,
C18670.mol 2 HgO Hg,
C18672.mol 2 CHg Hg,
C18714.mol 3 Cu2O Cu,Cu,
C18816.mol 10 AlF6Na3 Al,F,F,F,F,F,F,
C18855.mol 32 C15F3N5NaO7S Na,
C18872.mol 4 C3Se Se,
C18902.mol 4 CO2Se Se,
C18905.mol 9 C4NO3Se Se,
C19040.mol 9 F6Na2Si Si,
C19055.mol 8 AsF6K As,
C19113.mol 4 CCaN2 N,
@egonw

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commented Jun 9, 2011

BTW, did you note that several of these are mere element, or possibly metal substances?

@asad

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Owner Author

commented Jun 9, 2011

Yes, indeed, but I thought I should report all the "null" types!

@egonw

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commented Jun 9, 2011

Yeah, that's fine. I am not entire sure what to do with these kind of 'atom type's... but we have them. But your guess is as good as mine with respect to the number of lone pairs, connections, etc... BTW, for the electronic configuration, you should check MolBase: e.g. http://winter.group.shef.ac.uk/molbase/compound.html?id=1259

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