public void ContractChains()
{
HasseNodeCollection VisitedNodes = new HasseNodeCollection();
// identify vertices with one edge in and one edge out, put them on remove list
List <HasseNode> ToBeRemoved = new List <HasseNode>();
foreach (HasseNode Node in HasseDiagramNodes.Values)
{
if (!VisitedNodes.ContainsKey(Node.KeyString))
{
if (Node.EdgesToCovered.Count == 1 && Node.EdgesToCovering.Count == 1)
{
ToBeRemoved.Add(Node);
}
VisitedNodes.Add(Node.KeyString, Node);
}
}
//now contract nodes A-B-C to form A-C, then throw away B
foreach (HasseNode Node in ToBeRemoved)
{
HasseNode Node1 = Node.EdgesToCovered[0].LowerNode;
HasseNode Node2 = Node.EdgesToCovering[0].UpperNode;
this.MakeEdge(Node1, Node2);
this.RemoveEdge(Node.EdgesToCovered[0]);
this.RemoveEdge(Node.EdgesToCovering[0]);
HasseDiagramNodes.Remove(Node.KeyString);
}
}
public void FindLUBAndGLB(HasseNode newNode, ref HasseNodeCollection lub, ref HasseNodeCollection glb)
{
bool dbgTimings = Convert.ToBoolean(DEBUGLEVEL & LOG_ALL_TIMINGS);
bool dbgComparisons = Convert.ToBoolean(DEBUGLEVEL & LOG_ALL_COMPARISON_COUNTS);
//glb = BruteForceFindGlb(newNode, HasseDiagramNodes);
//lub = BruteForceFindLub(newNode, HasseDiagramNodes);
glb = FindGlb(newNode, HasseDiagramNodes);
lub = FindLub(newNode, HasseDiagramNodes);
}
public static HasseNodeCollection FindLub(HasseNode ReferenceNode, HasseNodeCollection AllNodes)
{
bool dbg = Convert.ToBoolean(DEBUGLEVEL & LOG_DEBUG_MAKE_LUB);
HasseNodeCollection lub = new HasseNodeCollection();
//List<string> ToBeRemoved = new List<string>();
HashSet <string> ToBeRemoved = new HashSet <string>();
foreach (HasseNode Node in AllNodes.Values)
{
if (!ToBeRemoved.Contains(Node.KeyString))
{
System.Diagnostics.Debug.WriteLineIf(dbg, "test if " + Node.KeyString + " is larger than " + ReferenceNode.KeyString);
// debug:
//HasseNode[] subobj = ReferenceNode.getElementarySubobjects().Values.ToArray();
//if (!Node.HasElements(subobj) &&
// (Node.IsLargerThan(ReferenceNode)))
//{
// System.Diagnostics.Debugger.Break();
//}
if (Node.IsLargerThan(ReferenceNode))
{
System.Diagnostics.Debug.WriteLineIf(dbg, " yes - is lub candidate, delete above...");
lub.Add(Node.KeyString, Node);
FindNodesAbove(Node, ToBeRemoved, 0);
}
/*
* else if (ReferenceNode.IsLargerThan(Node))
* {
* DeleteNodesBelow(Node, ToBeRemoved, 0);
* }
*/
else
{
ToBeRemoved.Add(Node.KeyString);
}
}
}
foreach (string key in ToBeRemoved)
{
lub.Remove(key);
}
return(lub);
}
private List <HasseEdge> InsertNodeBetweenGlbAndLub(
HasseNode newNode,
HasseNodeCollection collectionLUB,
HasseNodeCollection collectionGLB, bool debug)
{
bool dbg = Convert.ToBoolean(DEBUGLEVEL & LOG_INSERTIONS);
List <HasseEdge> AddedEdges = new List <HasseEdge>();
// break any existing relations between LUBs and GLBs
// first make list of edges to delete
List <HasseEdge> EdgesToBeDeleted = new List <HasseEdge>();
foreach (HasseNode v_low in collectionGLB.Values)
{
foreach (HasseNode v_high in collectionLUB.Values)
{
System.Diagnostics.Debug.WriteLineIf(dbg, "cut " + v_low.KeyString + " - " + v_high.KeyString);
foreach (HasseEdge E in v_low.EdgesToCovering)
{
if (E.UpperNode == v_high)
{
EdgesToBeDeleted.Add(E);
}
}
}
}
foreach (HasseEdge E in EdgesToBeDeleted)
{
RemoveEdge(E);
}
//make differences between elements and new
foreach (HasseNode v_low in collectionGLB.Values)
{
System.Diagnostics.Debug.WriteLineIf(dbg, "cover (I) " + v_low.KeyString + " with " + newNode.KeyString);
HasseEdge NewEdge = MakeEdge(v_low, newNode);
AddedEdges.Add(NewEdge);
}
//make relations between new and LUBs
foreach (HasseNode v_high in collectionLUB.Values)
{
System.Diagnostics.Debug.WriteLineIf(dbg, "cover (II) " + newNode.KeyString + " with " + v_high.KeyString);
MakeEdge(newNode, v_high);
}
return(AddedEdges);
}
public void ContractChains2()
{
// identify vertices with one edge out, put them on remove list
HasseNodeCollection VisitedNodes = new HasseNodeCollection();
List <HasseNode> ToBeRemoved = new List <HasseNode>();
foreach (HasseNode Node in HasseDiagramNodes.Values)
{
if (!VisitedNodes.ContainsKey(Node.KeyString))
{
if (Node.EdgesToCovering.Count == 1)
{
foreach (HasseEdge TheCoveringEdge in Node.EdgesToCovering)
{
if (TheCoveringEdge.UpperNode.EdgesToCovered.Count == 1)
{
ToBeRemoved.Add(Node);
}
}
}
VisitedNodes.Add(Node.KeyString, Node);
}
}
//now contract nodes A-B to form B
// B must inherit innodes as into A, then throw away A
foreach (HasseNode Node in ToBeRemoved)
{
HasseEdge EdgeUpToCovering = Node.EdgesToCovering[0];
HasseNode NodeCovering = EdgeUpToCovering.UpperNode;
//HasseNode Node2 = null;
System.Diagnostics.Debug.WriteLine("contract [" + Node.KeyString + "]-[" + NodeCovering.KeyString + "]");
RemoveEdge(EdgeUpToCovering);
// make list of edges to covered
HasseEdge[] EdgesToCovered = Node.EdgesToCovered.ToArray();
foreach (HasseEdge E2 in EdgesToCovered)
{
HasseNode Node2 = E2.LowerNode;
// inherit edges from those that Node covers
this.MakeEdge(Node2, NodeCovering);
this.RemoveEdge(E2);
}
HasseDiagramNodes.Remove(Node.KeyString);
}
}
public static void CheckCollectionsHaveSameObjects(HasseNodeCollection correctLub, HasseNodeCollection c2)
{
foreach (HasseNode elm1 in correctLub.Values)
{
if (!c2.ContainsKey(elm1.KeyString))
{
throw new Exception("CheckCompareCollections: missing element: " + elm1.KeyString);
}
}
foreach (HasseNode elm2 in c2.Values)
{
if (!correctLub.ContainsKey(elm2.KeyString))
{
throw new Exception("CheckCompareCollections: extra element" + elm2.KeyString);
}
}
}
// ==========================================
public HasseDiagram(HasseNodeFactory.NodeType t)
{
// construct new HasseDiagram
HasseDiagramNodes = new HasseNodeCollection(); //collection nodes in diagram
DifferenceNodes = new HasseNodeCollection(); //collection of objects expressing difference
//ElementaryHasseNodes = new HasseNodeCollection(); // collection of elements
// factory for nodes, set its nodetype and let it have access to global elements collection
diagramNodeFactory = new HasseNodeFactory(t);
differenceNodeFactory = new HasseNodeFactory(t);
// a queue for nodes to be created after current node is fully processed
FragmentInsertionQueue = new HasseFragmentInsertionQueue(HasseDiagramNodes);
// create the root node as part of construction
RootNode = diagramNodeFactory.NewNode("", HasseNode.HasseNodeTypes.ROOT, "");
HasseDiagramNodes.Add("{}", RootNode);
}
public void test6()
{
HasseDiagram HDM = new HasseDiagram(HasseNodeFactory.NodeType.STRING);
HasseNodeCollection elements = new HasseNodeCollection();
HDM.AddNode("XA0");
HDM.AddNode("XA1");
HDM.AddNode("XB0");
HDM.AddNode("XB1");
HDM.AddNode("YA0");
HDM.AddNode("YA1");
HDM.AddNode("YB0");
HDM.AddNode("YB1");
// HDM.DeleteNodesWithOneCover();
DotFileWriter DW = new DotFileWriter(HDM.HasseDiagramNodes, "C:\\temp\\testdotfile.dot");
DW.WriteDotFile();
//TopologicalSort.topsort(HDM.AllHasseNodes, true);
HDM.Draw();
}
public static HasseNodeCollection BruteForceFindGlb(HasseNode @ref, HasseNodeCollection AllNodes)
{
if (@ref.KeyString.Equals("x"))
{
System.Diagnostics.Debugger.Break();
}
HasseNodeCollection glb = new HasseNodeCollection();
List <string> ToBeRemoved = new List <string>();
foreach (HasseNode Node in AllNodes.Values)
{
if (@ref.IsLargerThan(Node))
{
glb.Add(Node.KeyString, Node);
}
}
foreach (HasseNode Node in glb.Values)
{
foreach (HasseNode Node2 in glb.Values)
{
if (Node != Node2)
{
if (Node.IsLargerThan(Node2))
{
ToBeRemoved.Add(Node2.KeyString);
}
// break;
}
}
}
foreach (string key in ToBeRemoved)
{
glb.Remove(key);
}
return(glb);
}
public static HasseNodeCollection FindGlb(HasseNode ReferenceNode, HasseNodeCollection AllNodes)
{
bool dbg = Convert.ToBoolean(DEBUGLEVEL & LOG_DEBUG_MAKE_GLB);
HasseNodeCollection glb = new HasseNodeCollection();
//List<string> ToBeRemoved = new List<string>();
HashSet <string> ToBeRemoved = new HashSet <string>();
foreach (HasseNode Node in AllNodes.Values)
{
if (!ToBeRemoved.Contains(Node.KeyString))
{
System.Diagnostics.Debug.WriteLineIf(dbg, "test if " + ReferenceNode.KeyString + " is larger than " + Node.KeyString);
if (ReferenceNode.IsLargerThan(Node))
{
System.Diagnostics.Debug.WriteLineIf(dbg, " yes - is glb candidate, delete below...");
glb.Add(Node.KeyString, Node);
FindNodesBelow(Node, ToBeRemoved, 0);
}
/* else if (Node.IsLargerThan(ReferenceNode))
* {
* DeleteNodesAbove(Node, ToBeRemoved, 0);
* }
*/
else
{
ToBeRemoved.Add(Node.KeyString);
}
}
}
foreach (string key in ToBeRemoved)
{
glb.Remove(key);
}
return(glb);
}
public void test5()
{
HasseDiagram HDM = new HasseDiagram(HasseNodeFactory.NodeType.STRING);
System.Random rnd = new System.Random(1);
HasseNodeCollection elements = new HasseNodeCollection();
for (int i = 1; i <= 500; i++)
{
string buf = "";
int strLen = Convert.ToInt32(rnd.Next(1, 500));
//8
//random string length
for (int j = 1; j <= strLen; j++)
{
buf += "A";
}
HDM.AddNode(buf);
}
//HDM.BFGTopOrder.DebugReport()
//TopologicalSort.topsort(HDM.AllHasseNodes ,true);
HDM.Draw();
}
public static HasseNodeCollection BruteForceFindLub(HasseNode @ref, HasseNodeCollection AllNodes)
{
#if DEBUG
// if (@ref.UniqueString.Equals("*B*")) {
// System.Diagnostics.Debugger.Break();
// }
#endif
HasseNodeCollection lub = new HasseNodeCollection();
List <string> ToBeRemoved = new List <string>();
foreach (HasseNode Node in AllNodes.Values)
{
if (Node.IsLargerThan(@ref))
{
lub.Add(Node.KeyString, Node);
}
}
foreach (HasseNode Node in lub.Values)
{
foreach (HasseNode Node2 in lub.Values)
{
if (Node2.IsLargerThan(Node))
{
ToBeRemoved.Add(Node2.KeyString);
//break;
}
}
}
foreach (string key in ToBeRemoved)
{
lub.Remove(key);
}
return(lub);
}
public static void test4(string filename)
{
HasseDiagram HDM = new HasseDiagram(HasseNodeFactory.NodeType.STRING);
HasseNodeCollection elements = new HasseNodeCollection();
System.Diagnostics.Stopwatch sw = new System.Diagnostics.Stopwatch();
sw.Start();
System.IO.FileStream fs = new System.IO.FileStream(filename, System.IO.FileMode.Open, System.IO.FileAccess.Read);
System.IO.TextReader rdr = new System.IO.StreamReader(fs);
int maxCount = 200000;
int count = 0;
List <string> Words = new List <string>();
do
{
//if (count >= maxCount) break;
char[] delim = { ' ', ',', '.' };
string line = rdr.ReadLine();
if (line == null)
{
break;
}
string[] words = line.Split(delim);
for (int i = 0; i < words.Length; i++)
{
count += 1;
string w = words[i];
w = w.Trim();
w = w.ToLower();
w = w.Replace("*", "");
w = w.Replace("(", "");
w = w.Replace(")", "");
w = w.Replace("]", "");
w = w.Replace("[", "");
w = w.Replace("„", "");
w = w.Replace(":", "");
w = w.Replace("\"", "");
if (!string.IsNullOrEmpty(w))
{
Words.Add(w); // Add to list for insertion below
}
}
} while (true);
// 'randomise' order
StringHashComparer shc = new StringHashComparer();
Words.Sort(shc);
//65533
count = 0;
foreach (string Word in Words)
{
count += 1;
System.Diagnostics.Debug.WriteLine(Word);
foreach (char c in Word.ToCharArray())
{
// System.Diagnostics.Debug.WriteLine(((int)c).ToString ());
}
HDM.AddNode(Word);
if (count >= maxCount)
{
break;
}
}
fs.Close();
sw.Stop();
System.Diagnostics.Debug.WriteLine("Total time: " + ((double)sw.ElapsedMilliseconds / 1000).ToString() + " seconds");
System.Diagnostics.Debug.WriteLine("Total time: " + ((double)sw.ElapsedTicks / System.Diagnostics.Stopwatch.Frequency).ToString() + " seconds");
HDM.ContractChains2();
HDM.HasseDiagramNodes.Sort();
foreach (HasseNode n in HDM.HasseDiagramNodes.Values)
{
System.Diagnostics.Debug.WriteLine(n.KeyString);
}
DotFileWriter DW = new DotFileWriter(HDM.HasseDiagramNodes, "C:\\Users\\ssampath\\Documents\\HasseDiagramOutput\\testdotfile.dot");
DW.LabelMode = labelMode.USE_NODE_KEY;
DW.WriteDotFile();
System.Diagnostics.Debug.WriteLine(HDM.RootNode.HashString());
System.Diagnostics.Debug.WriteLine(HDM.HasseDiagramNodes.Count.ToString() + " Diagram objects");
System.Diagnostics.Debug.WriteLine(HDM.DifferenceNodes.Count.ToString() + " Difference objects");
//System.Diagnostics.Debug.WriteLine(HasseDiagramStats.Report(HDM.HasseDiagramNodes));
}
private bool addNode(HasseNode newNode, HasseNode[] AboveTheseNodes, HasseNode[] BelowTheseNodes)
{
// should return true if node was inserted
// or false if corresponding node already exist
bool debug = Convert.ToBoolean(DEBUGLEVEL & LOG_INSERTIONS);
bool dbgTimings = Convert.ToBoolean(DEBUGLEVEL & LOG_ALL_TIMINGS);
sw.Reset();
sw.Start();
if (newNode.Size() < MINIMUM_FRAGMENT_SIZE)
{
return(false);
}
// do not add identical objects
if (HasseDiagramNodes.ContainsKey(newNode.KeyString))
{
// is already there - we will update type, set name, redraw image, then return.
HasseDiagramNodes[newNode.KeyString].AddNodeType(newNode.NodeType);
if (newNode.HasNodeType(HasseNode.HasseNodeTypes.REAL))
{
string n = newNode.GetName();
HasseDiagramNodes[newNode.KeyString].SetName(n);
//if (CREATE_NODE_IMAGE) HasseDiagramNodes[newNode.KeyString].CreateImage();
System.Diagnostics.Debug.WriteLineIf(debug, " Skipping add of " + newNode.KeyString);
}
return(false);
}
//if (CREATE_NODE_IMAGE) newNode.CreateImage();
CountAdditions += 1;
if (DEBUGLEVEL > 0)
{
System.Diagnostics.Debug.WriteLine("Add Node " + newNode.KeyString + " " + CountAdditions.ToString());
}
// loop elements of new object
/*
* foreach (HasseNode Element in newNode.getElementarySubobjects().Values)
* {
* if (USE_ELEMENTS)
* {
* // add to diagram nodes list if not already there
* if (!HasseDiagramNodes.ContainsKey(Element.KeyString))
* {
* HasseDiagramNodes.Add(Element.KeyString, Element);
* //Element.CreateImage();
* this.MakeEdge(RootNode, Element);
* }
* }
* // add to elements collection if not there already
* if (!ElementaryHasseNodes.ContainsKey(Element.KeyString))
* ElementaryHasseNodes.Add(Element.KeyString, Element);
* }
*/
System.Diagnostics.Debug.WriteLineIf(dbgTimings, " ticks add 1 (init) " + sw.ElapsedTicks.ToString());
sw.Reset();
sw.Start();
System.Diagnostics.Debug.WriteLineIf(debug, "=== Start LUB and GLB for " + newNode.KeyString + " ===");
if (CountAdditions == -1)
{
System.Diagnostics.Debugger.Break();
}
HasseNodeCollection NodesInGreatestLowerBound = null;
HasseNodeCollection NodesInLeastUpperBound = null;
FindLUBAndGLB(newNode, ref NodesInLeastUpperBound, ref NodesInGreatestLowerBound);
System.Diagnostics.Debug.WriteLineIf(dbgTimings, " ticks 2 (got lub and glb) " + sw.ElapsedTicks.ToString());
sw.Reset();
sw.Start();
System.Diagnostics.Debug.WriteLineIf(debug, "=== Done LUB and GLB =======");
List <HasseEdge> NewlyFormedEdges = InsertNodeBetweenGlbAndLub(
newNode, NodesInLeastUpperBound, NodesInGreatestLowerBound, debug);
System.Diagnostics.Debug.WriteLineIf(dbgTimings, " ticks 3 (inserted new) " + sw.ElapsedTicks.ToString());
sw.Reset();
sw.Start();
if (Convert.ToBoolean(CHECK_LEVEL & CHECK_ALL))
{
newNode.validate();
}
if (MAKE_MCS_AT_ONCE)
{
FindCommonFragments(newNode);
}
System.Diagnostics.Debug.WriteLineIf(dbgTimings, " ticks 4 (made MCS)" + sw.ElapsedTicks.ToString());
// The node may be there already, just added, as element if it is both element and real
// if (!newNode.HasNodeType(HasseNode.HasseNodeTypes.ELEMENT))
HasseDiagramNodes.Add(newNode.KeyString, newNode);
return(true);
}
public DotFileWriter(HasseNodeCollection col, List <HasseNode> _subset, string path)
{
NodeCollection = col;
FilenameAndPath = path;
subset = _subset;
}
public DotFileWriter(HasseNodeCollection col, string path)
{
NodeCollection = col;
FilenameAndPath = path;
}
public static String Report(HasseNodeCollection nodes, HasseNode rootNode)
{
int countLeaves = 0;
int countReals = 0;
foreach (HasseNode node in nodes.Values)
{
if (node.IsLeafNode())
{
countLeaves++;
}
if (node.HasNodeType(HasseNode.HasseNodeTypes.REAL))
{
countReals++;
}
}
StringBuilder sb = new StringBuilder();
sb.AppendLine("Leaf count: " + countLeaves.ToString());
sb.AppendLine("REAL count: " + countReals.ToString());
// how selective are the root nodes?
// the average root node, how many parents, of all?
List <HasseNodeCollection> NodesInLevel = new List <HasseNodeCollection>();
int CountUpwardEdges = 0;
int CountLeafNodes = 0;
int countAllLeaves = 0;
HasseNodeCollection NodesOnThisLevel = new HasseNodeCollection();
NodesOnThisLevel.Add(rootNode.KeyString, rootNode);
HasseNodeCollection NodesOnThisLevelPlusOne = new HasseNodeCollection();
for (int level = 1; ; level++)
{
CountUpwardEdges = 0;
CountLeafNodes = 0;
foreach (HasseNode node in NodesOnThisLevel.Values)
{
node.LevelFromRoot = level;
foreach (HasseEdge EdgeUpToParent in node.EdgesToCovering)
{
HasseNode Parent = EdgeUpToParent.UpperNode;
CountUpwardEdges++;
if (!NodesOnThisLevelPlusOne.ContainsKey(Parent.KeyString))
{
NodesOnThisLevelPlusOne.Add(Parent.KeyString, Parent);
}
}
if (node.EdgesToCovering.Count == 0)
{
CountLeafNodes++; countAllLeaves++;
}
}
sb.AppendLine("at level " + level.ToString() + ";\tnodes: " + NodesOnThisLevel.Count.ToString() + "\tsum upward edges: " + CountUpwardEdges.ToString() + "\t count leaf nodes: " + CountLeafNodes.ToString());
NodesInLevel.Add(NodesOnThisLevel);
if (NodesOnThisLevelPlusOne.Count == 0)
{
break;
}
NodesOnThisLevel = NodesOnThisLevelPlusOne;
NodesOnThisLevelPlusOne = new HasseNodeCollection();
}
sb.AppendLine("total node count: " + nodes.Count.ToString());
sb.AppendLine("total leaves count: " + countAllLeaves.ToString());
return(sb.ToString());
}
public HasseFragmentInsertionQueue(HasseNodeCollection _nodesInDiagram)
{
nodesInDiagram = _nodesInDiagram;
}
public static void chemtest()
{
//IndigoTests T = new IndigoTests();
//T.test1();
Indigo indigo = new Indigo();
/*
* ChemHasseNode L_ALA = new ChemHasseNode("N[C@@H](C)C(=O)O", HasseNode.HasseNodeTypes.REAL, allNodes);
* ChemHasseNode D_ALA = new ChemHasseNode("N[C@H](C)C(=O)O", HasseNode.HasseNodeTypes.REAL, allNodes);
* d=L_ALA.GetDifferenceString (D_ALA);
* d = D_ALA.GetDifferenceString(L_ALA);
*/
// HasseDiagram HDM = new HasseDiagram(HasseNodeFactory.NodeType.CHEM );
HasseDiagram HDM = new HasseDiagram(HasseNodeFactory.NodeType.FINGERPRINTCHEM);
HasseNodeCollection elements = new HasseNodeCollection();
//ChemHasseNode A = (ChemHasseNode)HDM.AddNode("c1ccccccc[nH]1"); // azonine
//ChemHasseNode B = (ChemHasseNode)HDM.AddNode("C12=C(C=NC=C1)NC1=C2C=CC=C1"); // pyrido indol
//ChemHasseNode C = (ChemHasseNode)HDM.AddNode("c1cccc2[nH]ccc21"); // indol
//FingerprintChemHasseNode A = (FingerprintChemHasseNode)HDM.AddNode("C"); //
//FingerprintChemHasseNode B = (FingerprintChemHasseNode)HDM.AddNode("CC"); //
//FingerprintChemHasseNode C = (FingerprintChemHasseNode)HDM.AddNode("CN"); //
// ChemHasseNode A = (ChemHasseNode)HDM.AddNode(@"[NH3+]C");
//ChemHasseNode B = (ChemHasseNode)HDM.AddNode(@"[NH2]CC");
//bool tst = A.IsLargerThan(B);
//tst = B.IsLargerThan(A);
//A.GetMaxCommonFragments(A, B);
//tst = A.IsLargerThan(C);
//tst = C.IsLargerThan(A);
// pyridoindol larger than azonine
System.Threading.Thread.CurrentThread.Priority = System.Threading.ThreadPriority.BelowNormal;
System.Diagnostics.Stopwatch sw = new System.Diagnostics.Stopwatch();
sw.Start();
int count = 0;
//foreach (IndigoObject item in indigo.iterateSDFile(@"C:\temp\benzodiazepines.sdf"))
//foreach (IndigoObject item in indigo.iterateSDFile(@"C:\temp\monoamtrain_x.sdf"))
//foreach (IndigoObject item in indigo.iterateSDFile(@"C:\HassePub\Datasets\Jorissen\compounds_1st.sdf"))
//foreach (IndigoObject item in indigo.iterateSDFile(@"C:\HassePub\Datasets\benzodiazepines_v4.sdf"))
// foreach (IndigoObject item in indigo.iterateSDFile(@"C:\HassePub\Datasets\small_set.sdf"))
// foreach (IndigoObject item in indigo.iterateSDFile(@"C:\HassePub\Datasets\chembl_pyridines.sdf"))
//foreach (IndigoObject item in indigo.iterateSDFile(@"C:\HassePub\Datasets\ChEBI_anilines_480-500.sdf"))
//foreach (IndigoObject item in indigo.iterateSDFile(@"C:\HassePub\Datasets\ChEBI_valines.sdf"))
foreach (IndigoObject item in indigo.iterateSDFile(@"C:\HassePub\Datasets\ChEBI_valines_v21.sdf")) // in pub
{
if (item.isChiral() == false)
{
continue;
}
count++;
//System.Diagnostics.Debugger.Break();
if (count > 24)
{
break; //24 for valines in pub
}
// HasseNode N = HDM.CreateNewNode(item);
//if (N.IsValid())
//{
System.Diagnostics.Stopwatch sw2 = new System.Diagnostics.Stopwatch();
sw2.Start();
try
{
HasseNode N = HDM.CreateNewNode(item.molfile());
if (item.hasProperty("CHEMBL ID"))
{
string ChemblID = item.getProperty("CHEMBL ID");
N.SetName(ChemblID);
}
else if (item.hasProperty("ChEBI ID"))
{
string ChebiID = item.getProperty("ChEBI ID");
N.SetName(ChebiID);
}
else
{
N.SetName(count.ToString());
}
HDM.AddNode(N);
System.Diagnostics.Debug.WriteLine("--- " + N.KeyString);
}
catch (Exception ex)
{
System.Diagnostics.Debug.WriteLine("WARNING: could not add node: " + ex.ToString());
}
}
List <HasseNode> subset = new List <HasseNode>();
/*
* foreach (HasseNode N in HDM.HasseDiagramNodes.Values)
* {
* if (N.NodeType != HasseNode.HasseNodeTypes.ROOT)
* {
* float weight = N.Weight();
* N.SetName("w=" + weight.ToString());
* float w = 5F * weight / 29F;
* if (w < 1) w = 1F;
* if (w > 3.5) w = 3.5F;
* // N.CreateImage(w);
* N.CreateImage();
* //if (weight > 20) subset.Add(N);
* }
*
* }
*/
//DotFileWriter DW = new DotFileWriter(HDM.HasseDiagramNodes, subset, "C:\\temp\\testdotfile.dot");
DotFileWriter DW = new DotFileWriter(HDM.HasseDiagramNodes, "C:\\temp\\testdotfile.dot");
int cnt = 0;
foreach (HasseNode N in HDM.HasseDiagramNodes.Values)
{
if ((N.GetType() == typeof(ChemHasseNode) || N.GetType() == typeof(FingerprintChemHasseNode)) && N.NodeType != HasseNode.HasseNodeTypes.ROOT)
{
cnt++;
N.SetName(cnt.ToString());
if (N.GetType() == typeof(ChemHasseNode))
{
((ChemHasseNode )N).CreateImage();
}
if (N.GetType() == typeof(FingerprintChemHasseNode))
{
((FingerprintChemHasseNode)N).CreateImage();
}
}
}
DW.SetLabelsToNumericSequence();
DW.SetDrawingColors();
DW.LabelMode = labelMode.NO_LABELS; // for figure 5
DW.directionMode = graphDirection.RIGHT;
//DW.LabelMode = labelMode.USE_NODE_LABEL;
//DW.LabelMode = labelMode.USE_NODE_ID;
DW.UseImage = true;
DW.WriteEdgeLabels = false;
sw.Stop();
System.Diagnostics.Debug.WriteLine(sw.ElapsedMilliseconds.ToString());
DW.WriteDotFile();
System.Diagnostics.Debug.WriteLine("Nodes: " + HDM.HasseDiagramNodes.Count());
System.Diagnostics.Debug.WriteLine("Diffs: " + HDM.DifferenceNodes.Count());
System.Diagnostics.Debug.WriteLine("Hash: " + HDM.RootNode.HashString());
foreach (HasseNode N in HDM.HasseDiagramNodes.Values)
{
if (N.HasNodeType(HasseNode.HasseNodeTypes.FRAGMENT))
{
;
}
// System.Diagnostics.Debug.WriteLine(N.KeyString + " " + N.Weight().ToString() );
}
System.Diagnostics.Debug.WriteLine(HasseDiagramStats.Report(HDM.HasseDiagramNodes, HDM.RootNode));
}