10 #ifndef _RD_FRAGCATALOGENTRY_H_ 11 #define _RD_FRAGCATALOGENTRY_H_ 29 dp_props =
new Dict();
68 void setProp(
const char *key, T &val)
const {
69 dp_props->
setVal(key, val);
73 void setProp(
const std::string &key, T &val)
const {
77 void setProp(
const char *key,
int val)
const { dp_props->
setVal(key, val); }
79 void setProp(
const std::string &key,
int val)
const {
83 void setProp(
const char *key,
float val)
const { dp_props->
setVal(key, val); }
85 void setProp(
const std::string &key,
float val)
const {
89 void setProp(
const std::string &key, std::string &val)
const {
94 void getProp(
const char *key, T &res)
const {
95 dp_props->
getVal(key, res);
98 void getProp(
const std::string &key, T &res)
const {
103 if (!dp_props)
return false;
104 return dp_props->
hasVal(key);
112 void toStream(std::ostream &ss)
const;
121 std::string d_descrip;
123 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
Subgraphs::DiscrimTuple getDiscrims() const
void setVal(const std::string &what, T &val)
Sets the value associated with a key.
void initFromString(const std::string &text)
initializes from a string pickle
bool hasVal(const char *what) const
Returns whether or not the dictionary contains a particular key.
std::string Serialize() const
returns a string with a serialized (pickled) representation
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
unsigned int getNumBonds(bool onlyHeavy=1) const
returns our number of Bonds
bool match(const FragCatalogEntry *other, double tol) const
const INT_INT_VECT_MAP & getFuncGroupMap() const
pulls in the core RDKit functionality
ROMol is a molecule class that is intended to have a fixed topology.
void setProp(const std::string &key, T &val) const
void getVal(const std::string &what, T &res) const
Gets the value associated with a particular key.
void clearVal(const std::string &what)
Clears the value associated with a particular key, removing the key from the dictionary.
void setProp(const char *key, T &val) const
void setProp(const char *key, int val) const
void setProp(const char *key, float val) const
void setBitId(int bid)
sets our bit Id
void toStream(std::ostream &ss) const
serializes (pickles) to a stream
std::string getDescription() const
returns a text description of this entry
Includes a bunch of functionality for handling Atom and Bond queries.
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
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 initFromStream(std::istream &ss)
initializes from a stream pickle
void setProp(const std::string &key, std::string &val) const