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//
// Copyright (C) 2003-2006 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#ifndef _RD_FRAGCATALOGENTRY_H_
#define _RD_FRAGCATALOGENTRY_H_
#include "FragCatParams.h"
#include <RDGeneral/utils.h>
#include <Catalogs/CatalogEntry.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Subgraphs/Subgraphs.h>
#include <GraphMol/Subgraphs/SubgraphUtils.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include <map>
#include <sstream>
namespace RDKit {
class FragCatalogEntry : public RDCatalog::CatalogEntry {
public :
FragCatalogEntry() : dp_mol(0),d_descrip(""),d_order(0) {
dp_props = new Dict();
setBitId(-1);
}
FragCatalogEntry(const ROMol *omol, const PATH_TYPE &path, const MatchVectType &aidToFid);
FragCatalogEntry(const std::string &pickle);
~FragCatalogEntry() {
if(dp_mol){
delete dp_mol;
dp_mol=0;
}
if(dp_props){
delete dp_props;
dp_props=0;
}
}
std::string getDescription() const {return d_descrip;}
void setDescription(std::string val) {d_descrip = val;}
void setDescription(const FragCatParams *params);
// check if this fragment macthes the one specified
//
bool match(const FragCatalogEntry *other, double tol) const;
Subgraphs::DiscrimTuple getDiscrims() const;
unsigned int getOrder() const {
return dp_mol->getNumBonds();
}
const INT_INT_VECT_MAP &getFuncGroupMap() const {
return d_aToFmap;
}
// REVIEW: this should be removed?
std::string getSmarts(){return "";}
// FUnctions on the property dictionary
template <typename T> void setProp(const char *key, T &val) const {
dp_props->setVal(key, val);
}
template <typename T> void setProp(const std::string key, T &val) const {
setProp(key.c_str(), val);
}
void setProp(const char *key, int val) const {
dp_props->setVal(key, val);
}
void setProp(const std::string key, int val) const {
setProp(key.c_str(), val);
}
void setProp(const char *key, float val) const {
dp_props->setVal(key, val);
}
void setProp(const std::string key, float val) const {
setProp(key.c_str(), val);
}
void setProp(const std::string key, std::string val) const {
setProp(key.c_str(), val);
}
template <typename T>
void getProp(const char *key, T &res) const {
dp_props->getVal(key, res);
}
template <typename T>
void getProp(const std::string key, T &res) const {
getProp(key.c_str(), res);
}
bool hasProp(const char *key) const {
if (!dp_props) return false;
return dp_props->hasVal(key);
}
bool hasProp(const std::string key) const {
return hasProp(key.c_str());
}
void clearProp(const char *key) const {
dp_props->clearVal(key);
}
void clearProp(const std::string key) const {
clearProp(key.c_str());
}
void toStream(std::ostream &ss) const;
std::string Serialize() const;
void initFromStream(std::istream &ss);
void initFromString(const std::string &text);
private:
ROMol *dp_mol;
Dict *dp_props;
std::string d_descrip;
unsigned int d_order;
// a map between the atom ids in mol that connect to
// a functional group and the corresponding functional
// group ID
INT_INT_VECT_MAP d_aToFmap;
};
}
#endif
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