10 #ifndef RDK_DEPROTECT_LIBRARY
11 #define RDK_DEPROTECT_LIBRARY
45 std::shared_ptr<ChemicalReaction>
49 const std::string &reaction_smarts,
50 const std::string &abbrevition,
51 const std::string &full_name,
52 const std::string &example=
"");
64 return rxn.get() !=
nullptr && rxn->getNumProductTemplates() == 1;
pulls in the core RDKit functionality
#define RDKIT_DEPROTECT_EXPORT
RDKIT_DEPROTECT_EXPORT std::unique_ptr< ROMol > deprotect(const ROMol &mol, const std::vector< DeprotectData > &deprotections=getDeprotections())
Deprotect a molecule.
RDKIT_DEPROTECT_EXPORT const std::vector< DeprotectData > & getDeprotections()
Retrieves the built in list of common deprotections.
bool operator==(const DeprotectData &other) const
std::shared_ptr< ChemicalReaction > rxn
DeprotectData(const std::string &deprotection_class, const std::string &reaction_smarts, const std::string &abbrevition, const std::string &full_name, const std::string &example="")
std::string reaction_smarts
std::string deprotection_class
bool isValid() const
Returns true if the deprotection is valid.