11 #ifndef _RD_FRAG_CAT_PARAMS_H_ 12 #define _RD_FRAG_CAT_PARAMS_H_ 17 #include <boost/shared_ptr.hpp> 29 d_typeStr =
"Fragment Catalog Parameters";
44 const std::string &fgroupFile,
double tol = 1e-08);
68 unsigned int getNumFuncGroups()
const {
return static_cast<unsigned int>(d_funcGroups.size()); }
71 const MOL_SPTR_VECT &getFuncGroups()
const;
74 const ROMol *getFuncGroup(
unsigned int fid)
const;
77 std::string Serialize()
const;
78 void initFromStream(std::istream &ss);
79 void initFromString(
const std::string &text);
82 unsigned int d_lowerFragLen;
83 unsigned int d_upperFragLen;
88 MOL_SPTR_VECT d_funcGroups;
unsigned int getLowerFragLength() const
returns our lower fragment length
unsigned int getNumFuncGroups() const
returns our number of functional groups
double getTolerance() const
returns our fragment-comparison tolerance
RDKIT_CHEMREACTIONS_EXPORT void pickle(const boost::shared_ptr< EnumerationStrategyBase > &enumerator, std::ostream &ss)
pickles a EnumerationStrategy and adds the results to a stream ss
std::vector< boost::shared_ptr< ROMol > > MOL_SPTR_VECT
unsigned int getUpperFragLength() const
returns our upper fragment length
container for user parameters used to create a fragment catalog
RDKIT_RDGENERAL_EXPORT std::ostream & toStream(std::ostream &)
void setLowerFragLength(unsigned int lFrLen)
sets our lower fragment length
void setUpperFragLength(unsigned int uFrLen)
sets our upper fragment length
abstract base class for the container used to create a catalog
#define RDKIT_FRAGCATALOG_EXPORT
void setTolerance(double val)
sets our fragment-comparison tolerance