10 #ifndef _RD_FRAG_CAT_PARAMS_H_ 11 #define _RD_FRAG_CAT_PARAMS_H_ 16 #include <boost/shared_ptr.hpp> 28 d_typeStr =
"Fragment Catalog Parameters";
43 const std::string &fgroupFile,
double tol = 1e-08);
67 unsigned int getNumFuncGroups()
const {
return static_cast<unsigned int>(d_funcGroups.size()); }
81 unsigned int d_lowerFragLen;
82 unsigned int d_upperFragLen;
87 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
std::string d_typeStr
our type string
void initFromStream(std::istream &ss)
initializes from a stream pickle
ROMol is a molecule class that is intended to have a fixed topology.
std::vector< boost::shared_ptr< ROMol > > MOL_SPTR_VECT
std::string Serialize() const
returns a string with a serialized (pickled) representation
unsigned int getUpperFragLength() const
returns our upper fragment length
const MOL_SPTR_VECT & getFuncGroups() const
returns our std::vector of functional groups
const ROMol * getFuncGroup(unsigned int fid) const
returns a pointer to a specific functional group
container for user parameters used to create a fragment catalog
void setLowerFragLength(unsigned int lFrLen)
sets our lower fragment length
void setUpperFragLength(unsigned int uFrLen)
sets our upper fragment length
void toStream(std::ostream &) const
serializes (pickles) to a stream
abstract base class for the container used to create a catalog
void pickle(const boost::shared_ptr< EnumerationStrategyBase > &enumerator, std::ostream &ss)
pickles a EnumerationStrategy and adds the results to a stream ss
void initFromString(const std::string &text)
initializes from a string pickle
void setTolerance(double val)
sets our fragment-comparison tolerance