29 #ifndef CDPL_CHEM_BRICSFRAGMENTGENERATOR_HPP
30 #define CDPL_CHEM_BRICSFRAGMENTGENERATOR_HPP
Definition of the preprocessor macro CDPL_CHEM_API.
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Definition of class CDPL::Chem::FragmentGenerator.
Molecular graph fragment generator implementing the BRICS bond-cleavage rule set.
Definition: BRICSFragmentGenerator.hpp:52
std::shared_ptr< BRICSFragmentGenerator > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated BRICSFragmentGenerator instances.
Definition: BRICSFragmentGenerator.hpp:58
BRICSFragmentGenerator()
Constructs the BRICSFragmentGenerator instance and registers the corresponding BRICS fragmentation ru...
Generic rule-based molecule fragmentation engine that splits a molecular graph along bonds matching u...
Definition: FragmentGenerator.hpp:62
The namespace of the Chemical Data Processing Library.