public void TestItShouldFindTwoMapsForEquivalentFormsOfToluene()
{
IMapper mapper = new VFMapper(toluene, true);
var maps = mapper.GetMaps(toluene4);
Assert.AreEqual(2, maps.Count);
}
public void TestItShouldFindTwentyFourMapsForBenzeneOntoNaphthalene()
{
IMapper mapper = new VFMapper(benzene, true);
var maps = mapper.GetMaps(naphthalene);
Assert.AreEqual(24, maps.Count);
}
public void TestItShouldFindTwelveMapsForBenzeneOntoBenzene()
{
IMapper mapper = new VFMapper(benzene, true);
var maps = mapper.GetMaps(benzene);
Assert.AreEqual(12, maps.Count);
}
public void TestItShouldFindTwoMapsFromHexaneToHexane()
{
IMapper mapper = new VFMapper(hexane, true);
var maps = mapper.GetMaps(hexane);
Assert.AreEqual(2, maps.Count);
}
private void SearchVFMappings()
{
IQuery query = null;
IMapper mapper = null;
vfLibSolutions = new List <IReadOnlyDictionary <INode, IAtom> >();
if (queryMol != null)
{
query = new QueryCompiler(queryMol).Compile();
mapper = new VFMapper(query);
if (mapper.HasMap(GetProductMol()))
{
var maps = mapper.GetMaps(GetProductMol());
if (maps != null)
{
vfLibSolutions.AddRange(maps);
}
}
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 maps = mapper.GetMaps(GetProductMol());
if (maps != null)
{
vfLibSolutions.AddRange(maps);
}
}
SetVFMappings(true, query);
}
else
{
query = new QueryCompiler(GetProductMol(), IsBondMatchFlag).Compile();
mapper = new VFMapper(query);
if (mapper.HasMap(GetReactantMol()))
{
var maps = mapper.GetMaps(GetReactantMol());
if (maps != null)
{
vfLibSolutions.AddRange(maps);
}
}
SetVFMappings(false, query);
}
}