1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
|
// $Id$
//
// Copyright (C) 2004-2006 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.
//
#include <GraphMol/RDKitBase.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <utility>
#include "MolChemicalFeature.h"
#include "MolChemicalFeatureDef.h"
namespace RDKit {
MolChemicalFeatureDef::MolChemicalFeatureDef(const std::string &smarts,
std::string family,
std::string type)
: d_family(std::move(family)), d_type(std::move(type)), d_smarts(smarts) {
auto *mol = static_cast<ROMol *>(SmartsToMol(smarts));
dp_pattern.reset(mol);
}
void MolChemicalFeatureDef::normalizeWeights() {
double accum = 0.0;
for (auto i = this->beginWeights(); i != this->endWeights(); i++) {
accum += *i;
}
for (auto i = this->beginWeights(); i != this->endWeights(); i++) {
*i /= accum;
}
}
}
|
