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