5 #ifndef _RD_MOLCATALOGENTRY_H_ 6 #define _RD_MOLCATALOGENTRY_H_ 20 dp_props =
new Dict();
42 unsigned int getOrder()
const {
return d_order; };
43 void setOrder(
unsigned int order) { d_order = order; };
51 void setMol(
const ROMol *molPtr);
55 void setProp(
const char *key, T &val)
const {
56 dp_props->setVal(key, val);
61 void setProp(
const std::string &key, T &val)
const {
62 setProp(key.c_str(), val);
67 void getProp(
const char *key, T &res)
const {
68 dp_props->getVal(key, res);
72 void getProp(
const std::string &key, T &res)
const {
73 getProp(key.c_str(), res);
78 if (!dp_props)
return false;
79 return dp_props->hasVal(key);
85 void clearProp(
const char *key)
const { dp_props->clearVal(key); }
90 void toStream(std::ostream &ss)
const;
92 std::string Serialize()
const;
94 void initFromStream(std::istream &ss);
96 void initFromString(
const std::string &text);
102 unsigned int d_order;
103 std::string d_descrip;
This class is used to store ROMol objects in a MolCatalog.
unsigned int getOrder() const
const ROMol * getMol() 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
void getProp(const char *key, T &res) const
get the value of a named property
void setOrder(unsigned int order)
bool hasProp(const std::string &key) const
std::string getDescription() const
returns a text description of this entry
void getProp(const std::string &key, T &res) const
void clearProp(const std::string &key) const
void setProp(const char *key, T &val) const
set a named property
#define RDKIT_MOLCATALOG_EXPORT
void clearProp(const char *key) const
clears a named property
bool hasProp(const char *key) const
returns true if such a property exists
Abstract base class to be used to represent an entry in a Catalog.
void setProp(const std::string &key, T &val) const
RDKIT_RDGENERAL_EXPORT std::ostream & toStream(std::ostream &)
MolCatalogEntry(const std::string &pickle)
construct from a pickle
The Dict class can be used to store objects of arbitrary type keyed by strings.
void setDescription(std::string val)