SLNAttribs.h

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//
//  Copyright (c) 2008, Novartis Institutes for BioMedical Research Inc.
//  All rights reserved.
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//
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//       notice, this list of conditions and the following disclaimer.
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//       with the distribution.
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//       nor the names of its contributors may be used to endorse or promote
//       products derived from this software without specific prior
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// Created by Greg Landrum, September 2006
//
#include <RDGeneral/export.h>
#ifndef __RD_SLNATTRIBS_H__
#define __RD_SLNATTRIBS_H__
namespace RDKit {
class ROMol;
class RWMol;
}  // namespace RDKit
 
#include <string>
#include <vector>
#include <boost/smart_ptr.hpp>
 
namespace RDKit {
class Atom;
class Bond;
 
namespace SLNParse {
typedef enum {
  AttribLowPriAnd = 0,
  AttribOr,
  AttribAnd,
  AttribNot
} AttribCombineOp;
 
class RDKIT_SLNPARSE_EXPORT AttribType {
 public:
  AttribType() : first(""), second(""), op("") {}
  std::string first;
  std::string second;
  std::string op;
  bool negated{false};
  void *structQuery{nullptr};
};
 
typedef std::vector<std::pair<AttribCombineOp, boost::shared_ptr<AttribType>>>
    AttribListType;
 
//! parses the attributes provided for an atom and sets
/// the appropriate RD properties/queries.
/// NOTES:
///   1) Some SLN query values cannot be properly set until the molecule is
///   fully/
///      initialized. These are handled by parseFinalAtomAttribs()
//
void parseAtomAttribs(Atom *atom, AttribListType attribs, bool doingQuery);
void parseFinalAtomAttribs(Atom *atom, bool doingQuery);
 
//! parses the attributes provided for a bond and sets
/// the appropriate RD properties/queries.
/// NOTES:
///   1) Some SLN query values cannot be properly set until the molecule is
///   fully/
///      initialized. These are handled by parseFinalBondAttribs()
void parseBondAttribs(Bond *bond, AttribListType attribs, bool doingQuery);
void parseFinalBondAttribs(Bond *bond, bool doingQuery);
 
//! parses the attributes provided for a ctab and sets
/// the appropriate RD properties/queries.
void parseMolAttribs(ROMol *mol, AttribListType attribs);
 
void adjustAtomChiralities(RWMol *mol);
}  // namespace SLNParse
}  // namespace RDKit
#endif