BALL
1.5.0
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include
BALL
STRUCTURE
logP.h
Go to the documentation of this file.
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// -*- Mode: C++; tab-width: 2; -*-
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// vi: set ts=2:
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//
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#ifndef BALL_LOGP_H
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#define BALL_LOGP_H
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#ifndef BALL_COMMON_H
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# include <
BALL/common.h
>
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#endif
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#include <
BALL/STRUCTURE/molecularSimilarity.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
LogP
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{
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public
:
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LogP
();
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~LogP
();
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double
calculate
(
const
String
& usmile);
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private
:
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void
addRule(
String
smarts,
double
value);
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std::vector<std::pair<String,double> > rules_;
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MolecularSimilarity
* molecular_similarity_;
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};
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}
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#endif
// BALL_LOGP_H
common.h
molecularSimilarity.h
BALL
Definition
constants.h:13
BALL::String
Definition
string.h:57
BALL::LogP
Definition
logP.h:19
BALL::LogP::~LogP
~LogP()
BALL::LogP::LogP
LogP()
BALL::LogP::calculate
double calculate(const String &usmile)
BALL::MolecularSimilarity
Definition
molecularSimilarity.h:32
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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