Remove test cases that are no longer aromatic

This commit is contained in:
Noel O'Boyle
2017-09-14 21:14:06 +01:00
parent 911cf5305e
commit 6dc9f644f1
2 changed files with 1 additions and 16 deletions
+1 -15
View File
@@ -44,6 +44,7 @@ void NegativeTestCases(int &molCount, unsigned int &testCount)
const char* smiles[] = { "c1ccc2[N+]=c3ccccc3=Nc2c1", // N radical found in eMolecules
"N1S[SH+]C=C1",
"S1C=[NH+]=[NH+]=C1",
"C1(N23)=CC=CC2=CC=CC3=CC=C1", // pyrido[2,1,6-de]quinolizine - no atom is Daylight aromatic
0 };
OBMol mol;
OBConversion conv;
@@ -68,21 +69,6 @@ void NegativeTestCases(int &molCount, unsigned int &testCount)
cout << "not ok " << ++testCount << " # all atoms are aromatic in molecule " << molCount << " "
<< mol.GetTitle() << "\n";
}
// I don't think Daylight's aromaticity model agrees with OB here, but if
// we ever change we can consider and update this test.
const char* smi = "Cc1ccc(cc1)[N+]1=[CH-]C(=NC(=O)OC)ON1";
mol.Clear();
conv.ReadString(&mol, smi);
FOR_ATOMS_OF_MOL(atom, mol) {
if (atom->GetFormalCharge() == -1) {
if (!atom->IsAromatic())
cout << "not ok " << ++testCount << "# [CH-] in testcase should be aromatic\n";
else
cout << "ok " << ++testCount << "\n";
}
}
}
int aromatest(int argc, char* argv[])
-1
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@@ -44,7 +44,6 @@ c1(nnc2)n2cco1 oxazolo[2,3-c][1,2,4]triazole
c1(n2cccc2)ccccc1 1-phenyl-1H-pyrrole
c16.c21.c32.c43.c54.c65 benzene
c1[cH][cH]ccc1 benzene
C1(N23)=CC=CC2=CC=CC3=CC=C1 pyrido[2,1,6-de]quinolizine
c12c3c(ccc2)c(ccc4)c5c4cccc5c3ccc1 perylene
C1=[C+]N=CN1 PubChem CID59426909
C1=CC=C[C+]=C1 PubChem CID128221