backup

git-svn-id: svn+ssh://gitlab/srv/svn-repos/pdb-redo/trunk@226 a1961a4f-ab94-4bcc-80e8-33b5a54de466

include/cif++/Compound.h

@@ -117,12 +117,13 @@ class Compound
 	float formulaWeight() const;
 	float formulaWeight() const;
 	int charge() const;
 	int charge() const;
 	bool isWater() const;
 	bool isWater() const;
+	bool isSugar() const;
 
 
 	std::vector<ChiralCentre> chiralCentres() const			{ return mChiralCentres; }
 	std::vector<ChiralCentre> chiralCentres() const			{ return mChiralCentres; }
 	
 	
-	bool isIsomerOf(const Compound& c) const;
-	
 	std::vector<std::string>	isomers() const;
 	std::vector<std::string>	isomers() const;
+	bool isIsomerOf(const Compound& c) const;
+	std::vector<std::tuple<std::string,std::string>> mapToIsomer(const Compound& c) const;
 
 
   private:
   private:
 //	Entity&						mEntity;
 //	Entity&						mEntity;

src/Compound.cpp

@@ -418,6 +418,11 @@ bool Compound::isWater() const
 	return mId == "HOH" or mId == "H2O";
 	return mId == "HOH" or mId == "H2O";
 }
 }
 
 
+bool Compound::isSugar() const
+{
+	return cif::iequals(mGroup, "furanose") or cif::iequals(mGroup, "pyranose");
+}
+
 CompoundAtom Compound::getAtomById(const string& atomId) const
 CompoundAtom Compound::getAtomById(const string& atomId) const
 {
 {
 	CompoundAtom result;
 	CompoundAtom result;
@@ -725,6 +730,17 @@ bool Compound::isIsomerOf(const Compound& c) const
 	return result;
 	return result;
 }
 }
 
 
+vector<tuple<string,string>> Compound::mapToIsomer(const Compound& c) const
+{
+	vector<tuple<string,string>> result;
+	
+	bool check = StructuresAreIsomeric(mAtoms, mBonds, c.mAtoms, c.mBonds, result);
+	if (not check)
+		throw runtime_error("Compounds " + id() + " and " + c.id() + " are not isomers in call to mapToIsomer");
+	
+	return move(result);
+}
+
 vector<string> Compound::isomers() const
 vector<string> Compound::isomers() const
 {
 {
 	vector<string> result;
 	vector<string> result;