OBrink/RanDepict

Generation of invalid markush structure SMILES

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Invalid SMILES: C1(=C(C(=O)[C@]([2H])([C@@H](C1[R9])O[X3])O)[2[X13]])C(=O)O
Invalid SMILES: C1CC(=C2CCC([2H])([2[R8]])[R11](=O)C([2H])(CC2)[2[R3]])C(C1)[X19]
Invalid SMILES: C([2H])([2H])([2H])[Z5](C([2H])([2H])[2[R2]])(C1=CC=C(C=C1)[N+](=O)[O-])Br
Invalid SMILES: COP(=O)(C([2H])(C1=CC=C[Z15]([H])=C1OC(F)(F)F)[2[Z5]])OC
Invalid SMILES: C1=C(C(=CO1)[X4]([H])(O[X8])[X20])[2[Z]]
Invalid SMILES: C([Z0])S(=O)(=O)OC([2H])(C([2H])([2[X9]])[2[Z]])[Z10]([2H])([2H])[2H]
Invalid SMILES: C1=CC=C(C=C1)S/C(=[R16](\[2H])/[Z](/[2H])=C(\[2H])/Br)/[2[Z11]]
Invalid SMILES: C1=CC(=C2C(=C1)C(=S)C3=C(C=C(C(=C3)[Z9])[R1])[Te]2)[Z0]
Invalid SMILES: C([Z4])([X10])S(=O)(=O)O[Z14]([2H])(C(F)(F)F)[2[Z13]]
Invalid SMILES: CC(CC/C(=C(/C1=C(C=CC=C1)C#CCC[R10]([H])(C)[Z19])\Br)/Br)[X11]
Invalid SMILES: C(N(C[Z12])C(=O)[N+]#[[R]-])[R2]
Invalid SMILES: B(=N[3[R6]])F
Invalid SMILES: C([Z11])[Z2]([H])([2H])[R1]([H])([H])C(=O)[2[Z13]]
Invalid SMILES: CCC(=NCC(C(C(C)(C)C)[Z15])[X18])N[N+]#[[X2]-]
Invalid SMILES: C1=C(C[R]2=C1C(CC2[R12])OP)[N+]#[[Z14]-]
Invalid SMILES: IP(I)(I)(I)P([P-][2[X14]])[3[X]]
Invalid SMILES: C([2H])(=C[X6])C(=O)[X13]([H])([H])C(=O)C(=C[R0])[2[Z6]]
Invalid SMILES: CS(=O)(=O)OC([2H])([2H])C([2H])([2[R13]])[R3]([2H])([2H])OCC1=CC(=CC(=C1)[R])[R3]
Invalid SMILES: C([2H])([2H])(C([2H])([2H])Cl)C(C([2H])([2H])C([2H])([2H])Cl)P1(=O)NCCC([2H])(O1)[2[Z10]]

Problems:

  • Charged R groups
  • Isotope R groups