10 #ifndef _RD_FRAG_CAT_PARAMS_H_ 11 #define _RD_FRAG_CAT_PARAMS_H_ 16 #include <boost/shared_ptr.hpp> 21 typedef std::vector< boost::shared_ptr<ROMol> >
MOL_SPTR_VECT;
28 d_typeStr =
"Fragment Catalog Parameters";
42 FragCatParams(
unsigned int lLen,
unsigned int uLen, std::string fgroupFile,
double tol=1e-08);
79 unsigned int d_lowerFragLen;
80 unsigned int d_upperFragLen;
84 MOL_SPTR_VECT d_funcGroups;
std::string Serialize() const
returns a string with a serialized (pickled) representation
unsigned int getUpperFragLength() const
returns our upper fragment length
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
void toStream(std::ostream &) const
serializes (pickles) to a stream
Includes a bunch of functionality for handling Atom and Bond queries.
unsigned int getNumFuncGroups() const
returns our number of functional groups
const ROMol * getFuncGroup(unsigned int fid) const
returns a pointer to a specific functional group
double getTolerance() const
returns our fragment-comparison tolerance
unsigned int getLowerFragLength() const
returns our lower fragment length
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
const MOL_SPTR_VECT & getFuncGroups() const
returns our std::vector of functional groups
abstract base class for the container used to create a catalog
void initFromString(const std::string &text)
initializes from a string pickle
void setTolerance(double val)
sets our fragment-comparison tolerance