11 #ifndef __RD_FRAGMENT_REMOVER_H__ 12 #define __RD_FRAGMENT_REMOVER_H__ 22 namespace MolStandardize {
56 : PREFER_ORGANIC(prefer_organic){};
63 Largest(std::string &smiles,
const boost::shared_ptr<ROMol> &fragment,
64 unsigned int &numatoms,
double &weight,
bool &organic);
boost::shared_ptr< ROMol > Fragment
RDKIT_MOLSTANDARDIZE_EXPORT const CleanupParameters defaultCleanupParameters
A Catalog with a hierarchical structure.
LargestFragmentChooser(bool prefer_organic=false)
Defines the CleanupParameters and some convenience functions.
RDCatalog::HierarchCatalog< FragmentCatalogEntry, FragmentCatalogParams, int > FragmentCatalog
#define RDKIT_MOLSTANDARDIZE_EXPORT
~LargestFragmentChooser()