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RDKit
Open-source cheminformatics and machine learning.
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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);
69 return static_cast<unsigned int>(d_funcGroups.size());
84 unsigned int d_lowerFragLen;
85 unsigned int d_upperFragLen;
FragCatParams(unsigned int lLen, unsigned int uLen, const std::string &fgroupFile, double tol=1e-08)
construct from a function-group file
std::string Serialize() const
returns a string with a serialized (pickled) representation
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
FragCatParams(const std::string &pickle)
construct from a pickle string (serialized representation)
const ROMol * getFuncGroup(unsigned int fid) const
returns a pointer to a specific functional group
void setTolerance(double val)
sets our fragment-comparison tolerance
FragCatParams(const FragCatParams &other)
copy constructor
container for user parameters used to create a fragment catalog
void toStream(std::ostream &) const
serializes (pickles) to a stream
const MOL_SPTR_VECT & getFuncGroups() const
returns our std::vector of functional groups
void setUpperFragLength(unsigned int uFrLen)
sets our upper fragment length
std::vector< boost::shared_ptr< ROMol > > MOL_SPTR_VECT
void setLowerFragLength(unsigned int lFrLen)
sets our lower fragment length
void initFromStream(std::istream &ss)
initializes from a stream pickle
abstract base class for the container used to create a catalog
void initFromString(const std::string &text)
initializes from a string pickle
unsigned int getUpperFragLength() const
returns our upper fragment length
unsigned int getLowerFragLength() const
returns our lower fragment length
unsigned int getNumFuncGroups() const
returns our number of functional groups
#define RDKIT_FRAGCATALOG_EXPORT