void Main()
{
IAtomContainer queryStructure = null;
IAtomContainer targetStructure = null;
{
#region 1
IAtomContainer query = queryStructure;
IAtomContainer target = targetStructure;
Mappings mappings = Pattern.FindSubstructure(query).MatchAll(target);
#endregion
#region enum_mappings
foreach (int[] p in mappings)
{
for (int i = 0; i < p.Length; i++)
{
// query.Atoms[i] is mapped to target.Atoms[p[i]];
}
}
#endregion
#region stereochemistry
foreach (int[] p in mappings.GetStereochemistry())
{
// ...
}
#endregion
#region unique_matches
foreach (int[] p in mappings.GetUniqueAtoms())
{
// ...
}
foreach (int[] p in mappings.GetUniqueBonds())
{
// ...
}
#endregion
{
#region toarray
int[][] ps = mappings.ToArray();
foreach (int[] p in ps)
{
// ...
}
#endregion
}
{
#region limit_matches
// first ten matches
foreach (int[] p in mappings.Limit(10))
{
// ...
}
// first 10 unique matches
foreach (int[] p in mappings.GetUniqueAtoms().Limit(10))
{
// ...
}
// ensure we don't waste memory and only 'fix' up to 100 unique matches
int[][] ps = mappings.GetUniqueAtoms().Limit(100).ToArray();
#endregion
}
#region all
// first 100 unique matches
Mappings m1 = mappings.GetUniqueAtoms().Limit(100);
// unique matches in the first 100 matches
Mappings m2 = mappings.Limit(100).GetUniqueAtoms();
// first 10 unique matches in the first 100 matches
Mappings m3 = mappings.Limit(100).GetUniqueAtoms().Limit(10);
// number of unique atom matches
int n1 = mappings.CountUnique();
// number of unique atom matches with correct stereochemistry
int n2 = mappings.GetStereochemistry().CountUnique();
#endregion
}
{
#region Filter
IAtomContainer query = queryStructure;
IAtomContainer target = targetStructure;
// obtain only the mappings where the first atom in the query is
// mapped to the first atom in the target
Mappings mappings = Pattern.FindSubstructure(query)
.MatchAll(target)
.Filter(input => input[0] == 0);
#endregion
}
{
#region GetMapping
IAtomContainer query = queryStructure;
IAtomContainer target = targetStructure;
Mappings mappings = Pattern.FindSubstructure(query).MatchAll(target);
// a string that indicates the mapping of atom elements and numbers
IEnumerable <string> strs = mappings.GetMapping(
input =>
{
StringBuilder sb = new StringBuilder();
for (int i = 0; i < input.Length; i++)
{
if (i > 0)
{
sb.Append(", ");
}
sb.Append(query.Atoms[i])
.Append(i + 1)
.Append(" -> ")
.Append(target.Atoms[input[i]])
.Append(input[i] + 1);
}
return(sb.ToString());
});
#endregion
}
{
#region ToArray1
IAtomContainer query = queryStructure;
IAtomContainer target = targetStructure;
Pattern pat = Pattern.FindSubstructure(query);
// lazily iterator
foreach (int[] mapping in pat.MatchAll(target))
{
// logic...
}
int[][] mappings = pat.MatchAll(target).ToArray();
// same as lazy iterator but we now can refer to and parse 'mappings'
// to other methods without regenerating the graph match
foreach (int[] mapping in mappings)
{
// logic...
}
#endregion
}
{
#region ToArray2
IAtomContainer query = queryStructure;
IAtomContainer target = targetStructure;
Pattern pat = Pattern.FindSubstructure(query);
// array of the first 5 unique atom mappings
int[][] mappings = pat.MatchAll(target)
.GetUniqueAtoms()
.Limit(5)
.ToArray();
#endregion
}
{
Mappings mappings = null;
#region ToAtomMap
foreach (IDictionary <IAtom, IAtom> map in mappings.ToAtomMap())
{
foreach (KeyValuePair <IAtom, IAtom> e in map)
{
IAtom queryAtom = e.Key;
IAtom targetAtom = e.Value;
}
}
#endregion
}
{
Mappings mappings = null;
#region ToBondMap
foreach (IDictionary <IBond, IBond> map in mappings.ToBondMap())
{
foreach (KeyValuePair <IBond, IBond> e in map)
{
IBond queryBond = e.Key;
IBond targetBond = e.Value;
}
}
#endregion
}
{
IAtomContainer query = queryStructure;
Mappings mappings = null;
int i = 0;
#region ToAtomBondMap
foreach (var map in mappings.ToAtomBondMap())
{
foreach (var e in map)
{
IChemObject queryObj = e.Key;
IChemObject targetObj = e.Value;
}
IAtom matchedAtom = (IAtom)map[query.Atoms[i]];
IBond matchedBond = (IBond)map[query.Bonds[i]];
}
#endregion
}
{
Mappings mappings = null;
#region ToChemObjects
foreach (var obj in mappings.ToChemObjects())
{
if (obj is IAtom)
{
// this atom was 'hit' by the pattern
}
}
#endregion
}
{
Mappings someMappings = null;
#region ToSubstructures
IAtomContainer target = targetStructure;
Mappings mappings = someMappings;
foreach (var mol in mappings.ToSubstructures())
{
foreach (var atom in mol.Atoms)
{
target.Contains(atom); // always true
}
foreach (var atom in target.Atoms)
{
mol.Contains(atom); // not always true
}
}
#endregion
}
{
Mappings someMappings = null;
#region AtLeast
Mappings mappings = someMappings;
if (mappings.AtLeast(5))
{
// set bit flag etc.
}
// are the at least 5 unique matches?
if (mappings.GetUniqueAtoms().AtLeast(5))
{
// set bit etc.
}
#endregion
}
}
