11 #ifndef RD_FRAGMENT_REMOVER_H
12 #define RD_FRAGMENT_REMOVER_H
22 namespace MolStandardize {
35 bool skip_if_all_match =
false);
37 bool skip_if_all_match =
false);
53 bool SKIP_IF_ALL_MATCH;
62 : PREFER_ORGANIC(prefer_organic){};
69 Largest(std::string &smiles, boost::shared_ptr<ROMol> fragment,
70 unsigned int &numatoms,
double &weight,
bool &organic);
73 unsigned int NumAtoms{0};
A Catalog with a hierarchical structure.
FragmentRemover(std::istream &fragmentStream, bool leave_last, bool skip_if_all_match=false)
FragmentRemover(const std::string fragmentFile, bool leave_last, bool skip_if_all_match=false)
FragmentRemover & operator=(FragmentRemover const &)=delete
FragmentRemover(const FragmentRemover &other)=delete
making FragmentRemover objects non-copyable
ROMol * remove(const ROMol &mol)
~LargestFragmentChooser()
ROMol * choose(const ROMol &mol)
LargestFragmentChooser(const LargestFragmentChooser &other)
LargestFragmentChooser(bool prefer_organic=false)
#define RDKIT_MOLSTANDARDIZE_EXPORT
RDKIT_MOLSTANDARDIZE_EXPORT const CleanupParameters defaultCleanupParameters
RDCatalog::HierarchCatalog< FragmentCatalogEntry, FragmentCatalogParams, int > FragmentCatalog
Largest(std::string &smiles, boost::shared_ptr< ROMol > fragment, unsigned int &numatoms, double &weight, bool &organic)
boost::shared_ptr< ROMol > Fragment