public FingerprintChemHasseNode(string StrMolecule, HasseNodeTypes ElementType, string debugInfo)
: base(ElementType, debugInfo)
{
ChemObject = new IndigoChemistry();
if (ElementType == HasseNodeTypes.ROOT)
{
this.keystring = "0";
}
else if (Convert.ToBoolean(ElementType & HasseNodeTypes.FRAGMENT)) // is fragment
{
// molecule = null;
hFingerprint = ChemObject.GetEmptyHasseFingerPrint();
hFingerprint.FromHex(StrMolecule);
base.size = hFingerprint.bitCount;
this.keystring = StrMolecule;
return;
}
else
{
ChemObject.InitMolecule(StrMolecule);
this.keystring = ChemObject.keystr;
_isvalid = ChemObject.ChemistryIsValid;
hFingerprint = ChemObject.GetHasseFingerPrint();
base.size = hFingerprint.bitCount;
}
}
public FingerprintChemHasseNode(string StrMolecule, HasseNodeTypes ElementType, string debugInfo)
: base(ElementType, debugInfo)
{
ChemObject = new IndigoChemistry();
if (ElementType == HasseNodeTypes.ROOT)
{
this.keystring = "0";
}
else if (Convert.ToBoolean(ElementType & HasseNodeTypes.FRAGMENT)) // is fragment
{
// molecule = null;
hFingerprint = ChemObject.GetEmptyHasseFingerPrint();
hFingerprint.FromHex(StrMolecule);
base.size = hFingerprint.bitCount;
this.keystring = StrMolecule;
return;
}
else
{
ChemObject.InitMolecule(StrMolecule);
this.keystring = ChemObject.keystr;
_isvalid = ChemObject.ChemistryIsValid;
hFingerprint = ChemObject.GetHasseFingerPrint();
base.size = hFingerprint.bitCount;
}
}
public override bool GetMaxCommonFragments(
HasseNode Node1, HasseNode Node2,
bool dbg, HasseFragmentInsertionQueue NewFragmentList,
int MinimumOverlap)
{
string debugInfo = "";
HasseFingerprint fp1 = ((FingerprintChemHasseNode)Node1).hFingerprint;
HasseFingerprint fp1_clone = fp1.CloneHasseFingerprint();
HasseFingerprint fp2 = ((FingerprintChemHasseNode)Node2).hFingerprint;
fp1_clone.AndBits(fp2);
if (fp1_clone.bitCount >= MinimumOverlap)
{
string strMCS = fp1_clone.ToHex();
HasseFingerprint test = new HasseFingerprint();
test.FromHex(strMCS);
NewFragmentList.Add(
new HasseNode[1] {
this
}, // this is lower than new frag
new HasseNode[2] {
Node1, Node2
}, // those are higher than new frag
strMCS, // string to use for new node creation later
debugInfo, HasseNode.HasseNodeTypes.FRAGMENT | HasseNode.HasseNodeTypes.MAX_COMMON_FRAGMENT, // type of frag
null // this new frag is not associated with a single edge
);
return(true);
}
return(false);
}
public override bool GetMaxCommonFragments(
HasseNode Node1, HasseNode Node2,
bool dbg, HasseFragmentInsertionQueue NewFragmentList,
int MinimumOverlap)
{
string debugInfo = "";
HasseFingerprint fp1 = ((FingerprintChemHasseNode)Node1).hFingerprint;
HasseFingerprint fp1_clone = fp1.CloneHasseFingerprint();
HasseFingerprint fp2 = ((FingerprintChemHasseNode)Node2).hFingerprint;
fp1_clone.AndBits(fp2);
if(fp1_clone.bitCount >= MinimumOverlap ){
string strMCS = fp1_clone.ToHex();
HasseFingerprint test = new HasseFingerprint();
test.FromHex(strMCS);
NewFragmentList.Add(
new HasseNode[1] { this }, // this is lower than new frag
new HasseNode[2] { Node1, Node2 }, // those are higher than new frag
strMCS, // string to use for new node creation later
debugInfo, HasseNode.HasseNodeTypes.FRAGMENT | HasseNode.HasseNodeTypes.MAX_COMMON_FRAGMENT, // type of frag
null // this new frag is not associated with a single edge
);
return true;
}
return false;
}