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Remove test cases that are no longer aromatic
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+1
-15
@@ -44,6 +44,7 @@ void NegativeTestCases(int &molCount, unsigned int &testCount)
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const char* smiles[] = { "c1ccc2[N+]=c3ccccc3=Nc2c1", // N radical found in eMolecules
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"N1S[SH+]C=C1",
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"S1C=[NH+]=[NH+]=C1",
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"C1(N23)=CC=CC2=CC=CC3=CC=C1", // pyrido[2,1,6-de]quinolizine - no atom is Daylight aromatic
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0 };
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OBMol mol;
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OBConversion conv;
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@@ -68,21 +69,6 @@ void NegativeTestCases(int &molCount, unsigned int &testCount)
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cout << "not ok " << ++testCount << " # all atoms are aromatic in molecule " << molCount << " "
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<< mol.GetTitle() << "\n";
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}
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// I don't think Daylight's aromaticity model agrees with OB here, but if
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// we ever change we can consider and update this test.
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const char* smi = "Cc1ccc(cc1)[N+]1=[CH-]C(=NC(=O)OC)ON1";
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mol.Clear();
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conv.ReadString(&mol, smi);
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FOR_ATOMS_OF_MOL(atom, mol) {
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if (atom->GetFormalCharge() == -1) {
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if (!atom->IsAromatic())
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cout << "not ok " << ++testCount << "# [CH-] in testcase should be aromatic\n";
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else
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cout << "ok " << ++testCount << "\n";
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}
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}
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}
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int aromatest(int argc, char* argv[])
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@@ -44,7 +44,6 @@ c1(nnc2)n2cco1 oxazolo[2,3-c][1,2,4]triazole
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c1(n2cccc2)ccccc1 1-phenyl-1H-pyrrole
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c16.c21.c32.c43.c54.c65 benzene
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c1[cH][cH]ccc1 benzene
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C1(N23)=CC=CC2=CC=CC3=CC=C1 pyrido[2,1,6-de]quinolizine
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c12c3c(ccc2)c(ccc4)c5c4cccc5c3ccc1 perylene
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C1=[C+]N=CN1 PubChem CID59426909
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C1=CC=C[C+]=C1 PubChem CID128221
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