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);
}
}
public void TestItShouldNotMatchBenzeneToPyridine()
{
IMapper mapper = new VFMapper(benzene, true);
Assert.IsFalse(mapper.HasMap(pyridine));
mapper = new VFMapper(pyridine, true);
Assert.IsFalse(mapper.HasMap(benzene));
}
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);
}
}
public void TestItShouldMatchHexaneToHexaneWhenUsingMolecule()
{
IMapper mapper = new VFMapper(hexane, true);
Assert.IsTrue(mapper.HasMap(hexane));
}
public void TestItShouldNotMatchTolueneToPhenol()
{
IMapper mapper = new VFMapper(toluene, true);
Assert.IsFalse(mapper.HasMap(phenol));
}
public void TestItShouldMatchPropaneToCyclopropane()
{
IMapper mapper = new VFMapper(propane, true);
Assert.IsTrue(mapper.HasMap(cyclopropane));
}
public void TestItShouldMatchAcetoneToAcetone()
{
IMapper mapper = new VFMapper(acetone, true);
Assert.IsTrue(mapper.HasMap(acetone));
}
public void TestItShouldNotMatchTolueneToBenzene()
{
IMapper mapper = new VFMapper(toluene, true);
Assert.IsFalse(mapper.HasMap(benzene));
}
public void TestItShouldNotMatchChlorobenzeneTo4ChloroIsoquinoline()
{
IMapper mapper = new VFMapper(chlorobenzene, true);
Assert.IsFalse(mapper.HasMap(chloroisoquinoline4));
}
public void TestItShouldNotMatchPyridazineToNaphthalene()
{
IMapper mapper = new VFMapper(pyridazine, true);
Assert.IsFalse(mapper.HasMap(naphthalene));
}
public void TestItShouldMatchBenzeneToBenzene()
{
IMapper mapper = new VFMapper(benzene, true);
Assert.IsTrue(mapper.HasMap(benzene));
}