MolCatalogEntry.h
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//
// Copyright (C) 2006 Greg Landrum
//
#ifndef _RD_MOLCATALOGENTRY_H_
#define _RD_MOLCATALOGENTRY_H_
#include <RDGeneral/Dict.h>
#include <Catalogs/CatalogEntry.h>
#include <fstream>
#include <string>
namespace RDKit {
class ROMol;
//! This class is used to store ROMol objects in a MolCatalog
class MolCatalogEntry : public RDCatalog::CatalogEntry {
public:
MolCatalogEntry() : dp_mol(0), d_descrip("") {
dp_props = new Dict();
setBitId(-1);
}
//! copy constructor
MolCatalogEntry(const MolCatalogEntry &other);
//! create an entry to hold the provided ROMol
/*!
The MolCatalogEntry takes ownership of the pointer
*/
MolCatalogEntry(const ROMol *omol);
//! construct from a pickle
MolCatalogEntry(const std::string &pickle) { this->initFromString(pickle); }
~MolCatalogEntry();
std::string getDescription() const { return d_descrip; }
void setDescription(std::string val) { d_descrip = val; }
unsigned int getOrder() const { return d_order; };
void setOrder(unsigned int order) { d_order = order; };
const ROMol *getMol() const { return dp_mol; };
//! hold the provided ROMol
/*!
The MolCatalogEntry takes ownership of the pointer.
If the MolCatalogEntry already has a molecule, this one will be deleted.
*/
void setMol(const ROMol *molPtr);
//! set a named property
template <typename T>
void setProp(const char *key, T &val) const {
dp_props->setVal(key, val);
}
//! \overload
template <typename T>
void setProp(const std::string &key, T &val) const {
setProp(key.c_str(), val);
}
//! get the value of a named property
template <typename T>
void getProp(const char *key, T &res) const {
dp_props->getVal(key, res);
}
//! \overload
template <typename T>
void getProp(const std::string &key, T &res) const {
getProp(key.c_str(), res);
}
//! returns true if such a property exists
bool hasProp(const char *key) const {
if (!dp_props) return false;
return dp_props->hasVal(key);
}
//! \overload
bool hasProp(const std::string &key) const { return hasProp(key.c_str()); }
//! clears a named property
void clearProp(const char *key) const { dp_props->clearVal(key); }
//! \overload
void clearProp(const std::string &key) const { clearProp(key.c_str()); }
//! serializes this entry to the stream
void toStream(std::ostream &ss) const;
//! returns a serialized (pickled) form of the entry
std::string Serialize() const;
//! initialize from a stream containing a pickle
void initFromStream(std::istream &ss);
//! initialize from a string containing a pickle
void initFromString(const std::string &text);
private:
const ROMol *dp_mol;
Dict *dp_props;
unsigned int d_order;
std::string d_descrip;
};
}
#endif
RDKit::MolCatalogEntry::~MolCatalogEntry
~MolCatalogEntry()
CatalogEntry.h
RDKit::MolCatalogEntry
This class is used to store ROMol objects in a MolCatalog.
Definition: MolCatalogEntry.h:16
RDKit::Dict::setVal
void setVal(const std::string &what, T &val)
Sets the value associated with a key.
Definition: Dict.h:169
RDKit::MolCatalogEntry::getOrder
unsigned int getOrder() const
Definition: MolCatalogEntry.h:41
RDKit::Dict::hasVal
bool hasVal(const char *what) const
Returns whether or not the dictionary contains a particular key.
Definition: Dict.h:48
RDKit::MolCatalogEntry::initFromString
void initFromString(const std::string &text)
initialize from a string containing a pickle
RDKit::MolCatalogEntry::MolCatalogEntry
MolCatalogEntry()
Definition: MolCatalogEntry.h:18
RDKit::MolCatalogEntry::getMol
const ROMol * getMol() const
Definition: MolCatalogEntry.h:44
Dict.h
Defines the Dict class.
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:102
RDKit::Dict::getVal
void getVal(const std::string &what, T &res) const
Gets the value associated with a particular key.
Definition: Dict.h:84
RDKit::Dict::clearVal
void clearVal(const std::string &what)
Clears the value associated with a particular key, removing the key from the dictionary.
Definition: Dict.h:195
RDKit::MolCatalogEntry::toStream
void toStream(std::ostream &ss) const
serializes this entry to the stream
RDKit::MolCatalogEntry::getProp
void getProp(const char *key, T &res) const
get the value of a named property
Definition: MolCatalogEntry.h:66
RDKit::MolCatalogEntry::setOrder
void setOrder(unsigned int order)
Definition: MolCatalogEntry.h:42
RDCatalog::CatalogEntry::setBitId
void setBitId(int bid)
sets our bit Id
Definition: CatalogEntry.h:24
RDKit::MolCatalogEntry::hasProp
bool hasProp(const std::string &key) const
Definition: MolCatalogEntry.h:81
RDKit::MolCatalogEntry::getDescription
std::string getDescription() const
returns a text description of this entry
Definition: MolCatalogEntry.h:37
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
RDKit::MolCatalogEntry::getProp
void getProp(const std::string &key, T &res) const
Definition: MolCatalogEntry.h:71
RDKit::MolCatalogEntry::clearProp
void clearProp(const std::string &key) const
Definition: MolCatalogEntry.h:86
RDKit::MolCatalogEntry::setMol
void setMol(const ROMol *molPtr)
hold the provided ROMol
RDKit::MolCatalogEntry::setProp
void setProp(const char *key, T &val) const
set a named property
Definition: MolCatalogEntry.h:54
RDKit::MolCatalogEntry::clearProp
void clearProp(const char *key) const
clears a named property
Definition: MolCatalogEntry.h:84
RDKit::MolCatalogEntry::Serialize
std::string Serialize() const
returns a serialized (pickled) form of the entry
RDKit::MolCatalogEntry::hasProp
bool hasProp(const char *key) const
returns true if such a property exists
Definition: MolCatalogEntry.h:76
RDCatalog::CatalogEntry
Abstract base class to be used to represent an entry in a Catalog.
Definition: CatalogEntry.h:19
RDKit::MolCatalogEntry::setProp
void setProp(const std::string &key, T &val) const
Definition: MolCatalogEntry.h:60
RDKit::MolCatalogEntry::MolCatalogEntry
MolCatalogEntry(const std::string &pickle)
construct from a pickle
Definition: MolCatalogEntry.h:33
RDKit::MolCatalogEntry::initFromStream
void initFromStream(std::istream &ss)
initialize from a stream containing a pickle
RDKit::Dict
The Dict class can be used to store objects of arbitrary type keyed by strings.
Definition: Dict.h:33
RDKit::MolCatalogEntry::setDescription
void setDescription(std::string val)
Definition: MolCatalogEntry.h:39