BALL  1.5.0
logP.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 
5 #ifndef BALL_LOGP_H
6 #define BALL_LOGP_H
7 
8 #ifndef BALL_COMMON_H
9 # include <BALL/common.h>
10 #endif
11 
13 
14 namespace BALL
15 {
19  {
20  public:
21  LogP();
22 
23  ~LogP();
24 
26  double calculate(const String& usmile);
27 
28  private:
29  void addRule(String smarts, double value);
30  std::vector<std::pair<String,double> > rules_;
31 
32  MolecularSimilarity* molecular_similarity_;
33 
34  };
35 
36 }
37 #endif // BALL_LOGP_H
BALL::String
Definition: string.h:56
BALL
Definition: constants.h:12
molecularSimilarity.h
common.h
BALL::MolecularSimilarity
Definition: molecularSimilarity.h:31
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::LogP
Definition: logP.h:18