private SybylAtomTypeMatcher()
{
var stream = ResourceLoader.GetAsStream(SYBYL_ATOM_TYPE_LIST);
factory = AtomTypeFactory.GetInstance(stream, "owl");
cdkMatcher = CDK.AtomTypeMatcher;
var mapStream = ResourceLoader.GetAsStream(CDK_TO_SYBYL_MAP);
mapper = AtomTypeMapper.GetInstance(CDK_TO_SYBYL_MAP, mapStream);
}
public override void AssertAtomTypes(IDictionary <string, int> testedAtomTypes, string[] expectedTypes, IAtomContainer mol)
{
Assert.AreEqual(expectedTypes.Length, mol.Atoms.Count, "The number of expected atom types is unequal to the number of atoms");
IAtomTypeMatcher atm = GetAtomTypeMatcher(mol.Builder);
for (int i = 0; i < expectedTypes.Length; i++)
{
IAtom testedAtom = mol.Atoms[i];
IAtomType foundType = atm.FindMatchingAtomType(mol, testedAtom);
AssertAtomType(testedAtomTypes, "Incorrect perception for atom " + i, expectedTypes[i], foundType);
}
}
static ResonanceStructuresTest()
{
builder = CDK.Builder;
matcher = CDK.AtomTypeMatcher;
}
static ReactionStructuresTest()
{
builder = CDK.Builder;
matcher = CDK.AtomTypeMatcher;
}
private bool TestAtom(IAtomTypeMatcher matcher, IAtomContainer mol, string expectedAtType, IAtom atom)
{
return(expectedAtType.Equals(matcher.FindMatchingAtomType(mol, atom).AtomTypeName));
}
