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
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
|
//
// Copyright (C) 2018 Susan H. Leung
//
// @@ 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 <RDGeneral/export.h>
#ifndef __RD_ACIDBASE_CATALOG_PARAMS_H__
#define __RD_ACIDBASE_CATALOG_PARAMS_H__
#include <Catalogs/CatalogParams.h>
#include "AcidBaseCatalogUtils.h"
#include <GraphMol/RDKitBase.h>
#include <string>
#include <vector>
#include <iostream>
namespace RDKit {
class ROMol;
namespace MolStandardize {
class RDKIT_MOLSTANDARDIZE_EXPORT AcidBaseCatalogParams
: public RDCatalog::CatalogParams {
public:
AcidBaseCatalogParams() {
d_typeStr = "AcidBase Catalog Parameters";
d_pairs.clear();
}
AcidBaseCatalogParams(const std::string &acidBaseFile);
// copy constructor
AcidBaseCatalogParams(const AcidBaseCatalogParams &other);
~AcidBaseCatalogParams() override;
unsigned int getNumPairs() const {
return static_cast<unsigned int>(d_pairs.size());
}
const std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> &getPairs() const;
const std::pair<ROMOL_SPTR, ROMOL_SPTR> getPair(unsigned int fid) const;
void toStream(std::ostream &) const override;
std::string Serialize() const override;
void initFromStream(std::istream &ss) override;
void initFromString(const std::string &text) override;
private:
std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> d_pairs;
}; // class AcidBaseCatalogParams
} // namespace MolStandardize
} // namespace RDKit
#endif
|
