11 #ifndef _RD_FRAGCATALOGENTRY_H_ 12 #define _RD_FRAGCATALOGENTRY_H_ 30 dp_props =
new Dict();
60 unsigned int getOrder()
const {
return dp_mol->getNumBonds(); }
69 void setProp(
const char *key, T &val)
const {
70 dp_props->setVal(key, val);
74 void setProp(
const std::string &key, T &val)
const {
75 setProp(key.c_str(), val);
78 void setProp(
const char *key,
int val)
const { dp_props->setVal(key, val); }
80 void setProp(
const std::string &key,
int val)
const {
81 setProp(key.c_str(), val);
84 void setProp(
const char *key,
float val)
const { dp_props->setVal(key, val); }
86 void setProp(
const std::string &key,
float val)
const {
87 setProp(key.c_str(), val);
90 void setProp(
const std::string &key, std::string &val)
const {
91 setProp(key.c_str(), val);
95 void getProp(
const char *key, T &res)
const {
96 dp_props->getVal(key, res);
99 void getProp(
const std::string &key, T &res)
const {
100 getProp(key.c_str(), res);
104 if (!dp_props)
return false;
105 return dp_props->hasVal(key);
109 void clearProp(
const char *key)
const { dp_props->clearVal(key); }
113 void toStream(std::ostream &ss)
const;
114 std::string Serialize()
const;
115 void initFromStream(std::istream &ss);
116 void initFromString(
const std::string &text);
122 std::string d_descrip;
124 unsigned int d_order;
void setProp(const std::string &key, float val) const
void clearProp(const std::string &key) const
unsigned int getOrder() const
bool hasProp(const char *key) const
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx) ...
void setProp(const std::string &key, int val) const
const INT_INT_VECT_MAP & getFuncGroupMap() const
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
pulls in the core RDKit functionality
void setProp(const std::string &key, T &val) const
void setProp(const char *key, T &val) const
void setProp(const char *key, int val) const
void setProp(const char *key, float val) const
std::string getDescription() const
returns a text description of this entry
void getProp(const char *key, T &res) const
void clearProp(const char *key) const
boost::tuples::tuple< boost::uint32_t, boost::uint32_t, boost::uint32_t > DiscrimTuple
used to return path discriminators (three unsigned ints):
Abstract base class to be used to represent an entry in a Catalog.
container for user parameters used to create a fragment catalog
RDKIT_RDGENERAL_EXPORT std::ostream & toStream(std::ostream &)
void getProp(const std::string &key, T &res) const
std::map< int, INT_VECT > INT_INT_VECT_MAP
void setDescription(const std::string &val)
functionality for finding subgraphs and paths in molecules
std::vector< int > PATH_TYPE
The Dict class can be used to store objects of arbitrary type keyed by strings.
bool hasProp(const std::string &key) const
void setProp(const std::string &key, std::string &val) const
#define RDKIT_FRAGCATALOG_EXPORT