FragmentGenerator.hpp File Reference

Definition of class CDPL::Chem::FragmentGenerator. More...

#include <cstddef>
#include <vector>
#include <memory>
#include <functional>
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/MolecularGraph.hpp"
#include "CDPL/Chem/FragmentList.hpp"
#include "CDPL/Chem/SubstructureSearch.hpp"
#include "CDPL/Util/BitSet.hpp"

Go to the source code of this file.

Classes
class	CDPL::Chem::FragmentGenerator
	Generic rule-based molecule fragmentation engine that splits a molecular graph along bonds matching user-defined SMARTS fragmentation rules. More...
class	CDPL::Chem::FragmentGenerator::FragmentationRule
	A single fragmentation rule, consisting of a SMARTS match pattern and a numeric rule ID. More...
class	CDPL::Chem::FragmentGenerator::ExcludePattern
	A pattern overriding a fragmentation rule: bonds matching the pattern are not cleaved. More...
class	CDPL::Chem::FragmentGenerator::FragmentLink
	Records the connectivity between two fragments produced by a single bond cleavage. More...

Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::Chem
	Contains classes and functions related to chemistry.

Detailed Description

Definition of class CDPL::Chem::FragmentGenerator.