public void TestItShouldMapSixAtomsOfBenzeneOntoBenzene()
{
IMapper mapper = new VFMapper(benzene, true);
var map = mapper.GetFirstMap(benzene);
Assert.AreEqual(6, map.Count);
}
public void TestItShouldFindAMapForEquivalentFormsOfToluene()
{
IMapper mapper = new VFMapper(toluene, true);
var map = mapper.GetFirstMap(toluene4);
Assert.AreEqual(7, map.Count);
}
private void SearchVFMappings()
{
// Console.Out.WriteLine("searchVFMappings ");
IQuery query = null;
IMapper mapper = null;
vfLibSolutions = new Dictionary <INode, IAtom>();
if (queryMol != null)
{
query = new QueryCompiler(queryMol).Compile();
mapper = new VFMapper(query);
if (mapper.HasMap(GetProductMol()))
{
var map = mapper.GetFirstMap(GetProductMol());
if (map != null)
{
foreach (var e in map)
{
vfLibSolutions[e.Key] = e.Value;
}
}
}
SetVFMappings(true, query);
}
else if (GetReactantMol().Atoms.Count <= GetProductMol().Atoms.Count)
{
query = new QueryCompiler(mol1, IsBondMatchFlag).Compile();
mapper = new VFMapper(query);
if (mapper.HasMap(GetProductMol()))
{
var map = mapper.GetFirstMap(GetProductMol());
if (map != null)
{
foreach (var e in map)
{
vfLibSolutions[e.Key] = e.Value;
}
}
}
SetVFMappings(true, query);
}
else
{
query = new QueryCompiler(GetProductMol(), IsBondMatchFlag).Compile();
mapper = new VFMapper(query);
if (mapper.HasMap(GetReactantMol()))
{
var map = mapper.GetFirstMap(GetReactantMol());
if (map != null)
{
foreach (var e in map)
{
vfLibSolutions[e.Key] = e.Value;
}
}
}
SetVFMappings(false, query);
}
}