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StructChecker.h
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//
// Copyright (C) 2016 Novartis Institutes for BioMedical Research
//
// @@ 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.
//
/*! \file StructChecker.h
\brief Contains the public API of the StructChecker
\b Note that this should be considered beta and that the API may change in
future
releases.
*/
#include <RDGeneral/export.h>
#pragma once
#ifndef RD_STRUCTCHECKER_H_Oct2016
#define RD_STRUCTCHECKER_H_Oct2016
#include <string>
#include <vector>
#include "../RDKitBase.h"
namespace RDKit {
namespace StructureCheck {
// Flags for the return values of the StructureChecker
// TypeDefs for translating augmented atom pairs
static const int ANY_CHARGE = 8;
enum RadicalType {
RT_NONE = 0,
SINGLET = 1,
DOUBLET = 2,
TRIPLET = 3,
ANY_RADICAL = 0xFF
};
enum AABondType { // MDL CTFile bond types plus extensions
BT_NONE = 0, // means REMOVE Bond
SINGLE = 1,
DOUBLE = 2,
TRIPLE = 3,
AROMATIC = 4,
SINGLE_DOUBLE = 5,
SINGLE_AROMATIC = 6,
DOUBLE_AROMATIC = 7,
ANY_BOND = 8,
ALL_BOND_TYPES = 0xF
};
enum AATopology {
TP_NONE = 0, // Don't care
RING = 1, // Ring
CHAIN = 2 // Chain
};
struct RDKIT_STRUCTCHECKER_EXPORT Ligand {
std::string AtomSymbol;
int Charge;
RadicalType Radical;
unsigned SubstitutionCount; // substitution count 0 = don't care
AABondType BondType;
Ligand()
: Charge(ANY_CHARGE),
Radical(ANY_RADICAL),
SubstitutionCount(0),
BondType(ANY_BOND) {}
};
struct RDKIT_STRUCTCHECKER_EXPORT AugmentedAtom {
std::string AtomSymbol;
std::string ShortName;
int Charge;
RadicalType Radical;
AATopology Topology;
std::vector<Ligand> Ligands;
AugmentedAtom()
: Charge(ANY_CHARGE), Radical(ANY_RADICAL), Topology(TP_NONE) {}
AugmentedAtom(const std::string &symbol, const std::string &name, int charge,
RadicalType radical, AATopology topology)
: AtomSymbol(symbol),
ShortName(name),
Charge(charge),
Radical(radical),
Topology(topology) {}
};
struct RDKIT_STRUCTCHECKER_EXPORT IncEntry {
std::string AtomSymbol;
double LocalInc;
double AlphaInc;
double BetaInc;
double MultInc;
// Used for logging
int local_inc_used;
int alpha_inc_used;
int beta_inc_used;
int mult_inc_used;
};
struct RDKIT_STRUCTCHECKER_EXPORT PathEntry {
AugmentedAtom Path;
double Cond;
// Used for logging
int cond_used;
};
//-------------
//! Structure Check Options
/// Holds all the user options for the StructureChecking.
/// Can be initialized from factory functions, perhaps serialized
struct RDKIT_STRUCTCHECKER_EXPORT StructCheckerOptions {
double AcidityLimit;
bool RemoveMinorFragments;
int DesiredCharge;
bool CheckCollisions;
int CollisionLimitPercent;
unsigned MaxMolSize;
bool ConvertSText;
bool SqueezeIdentifiers;
bool StripZeros;
bool CheckStereo;
bool ConvertAtomTexts;
bool GroupsToSGroups;
bool Verbose;
// Internal data for struchk
std::vector<std::pair<AugmentedAtom, AugmentedAtom>> AugmentedAtomPairs;
std::vector<AugmentedAtom> AcidicAtoms;
std::vector<AugmentedAtom> GoodAtoms;
std::vector<ROMOL_SPTR> Patterns;
std::vector<ROMOL_SPTR> RotatePatterns;
std::vector<ROMOL_SPTR> StereoPatterns;
std::vector<ROMOL_SPTR> FromTautomer;
std::vector<ROMOL_SPTR> ToTautomer;
double Elneg0; // elneg_table[0].value;
std::map<unsigned, double> ElnegTable; // AtomicNumber -> eleng
std::vector<IncEntry> AtomAcidity; // atom_acidity_table[]
std::vector<IncEntry> ChargeIncTable;
// std::map AtomSymbol(or AtomicNumber) -> IncEntry
/* [ReadTransformation() ]
* The alpha, beta coefficients of the transfomation function used
* to stretch the preliminary pKa values to the actual predictions.
* The function is pKa = 7 + (pKa'-7)*beta + ((pKa'-7)*alpha)^3.
*/
double Alpha, Beta;
std::vector<PathEntry> AlphaPathTable, BetaPathTable;
public:
StructCheckerOptions();
void clear() { *this = StructCheckerOptions(); }
bool loadAugmentedAtomTranslations(const std::string &path);
void setAugmentedAtomTranslations(
const std::vector<std::pair<AugmentedAtom, AugmentedAtom>> &aaPairs);
bool loadAcidicAugmentedAtoms(const std::string &path);
void setAcidicAugmentedAtoms(const std::vector<AugmentedAtom> &acidicAtoms);
bool loadGoodAugmentedAtoms(const std::string &path);
void setGoodAugmentedAtoms(const std::vector<AugmentedAtom> &acidicAtoms);
bool loadPatterns(const std::string &path); // file with clean patterns
void parsePatterns(
const std::vector<std::string> &smarts); // can throw RDKit exceptions
void setPatterns(const std::vector<ROMOL_SPTR> &p);
bool loadRotatePatterns(
const std::string &path); // file with rotate patterns
void parseRotatePatterns(
const std::vector<std::string> &smarts); // can throw RDKit exceptions
void setRotatePatterns(const std::vector<ROMOL_SPTR> &p);
bool loadStereoPatterns(
const std::string &path); // file with stereo patterns
void parseStereoPatterns(
const std::vector<std::string> &smarts); // can throw RDKit exceptions
void setStereoPatterns(const std::vector<ROMOL_SPTR> &p);
bool loadTautomerData(const std::string &path); // file path
void parseTautomerData(const std::vector<std::string> &smartsFrom,
const std::vector<std::string> &smartsTo);
void setTautomerData(const std::vector<ROMOL_SPTR> &from,
const std::vector<ROMOL_SPTR> &to);
bool loadChargeDataTables(const std::string &path); // file path
};
RDKIT_STRUCTCHECKER_EXPORT bool parseOptionsJSON(const std::string &json,
StructCheckerOptions &op);
RDKIT_STRUCTCHECKER_EXPORT bool loadOptionsFromFiles(
StructCheckerOptions &op,
const std::string &augmentedAtomTranslationsFile = "",
// ?? AcidicAtoms;
// ?? GoodAtoms;
const std::string &patternFile = "", // file with clean patterns
const std::string &rotatePatternFile = "", // file with rotate patterns
const std::string &stereoPatternFile = "", // file with stereo patterns
const std::string &tautomerFile = "");
//! \brief Class for performing structure validation and cleanup
/*! \b NOTE: This class should be considered beta. The API may change in future
releases.
Examples of Usage
\code
StructChecker chk;
int flags = StructureCheck::checkMolStructure( mol ); // use defaults
\endcode
or
\code
StructureCheck::StructCheckerOptions options; // use defaults
// To use external data
StructureCheck::loadOptionsFromFiles(options, file1, file2);
StructChecker chk(options);
for( mol in mols ) {
int flags = StructureCheck::checkMolStructure( mol, &options);
if (0!=(flags & StructureCheck::StructureFlags::BAD_SET)) {
// write to error file
} else if (0!=(flags & StructureCheck::StructureFlags::TRANSFORMED_SET))
{
// input molecule was transformed
} else { // flag == NO_CHANGE
// no change
}
}
\endcode
*/
class RDKIT_STRUCTCHECKER_EXPORT StructChecker {
public:
typedef enum StructureFlags {
NO_CHANGE = 0,
BAD_MOLECULE = 0x0001,
ALIAS_CONVERSION_FAILED = 0x0002,
STEREO_ERROR = 0x0004,
STEREO_FORCED_BAD = 0x0008,
ATOM_CLASH = 0x0010,
ATOM_CHECK_FAILED = 0x0020,
SIZE_CHECK_FAILED = 0x0040,
// reserved error = 0x0080,
TRANSFORMED = 0x0100,
FRAGMENTS_FOUND = 0x0200,
EITHER_WARNING = 0x0400,
DUBIOUS_STEREO_REMOVED = 0x0800,
RECHARGED = 0x1000,
STEREO_TRANSFORMED = 0x2000,
TEMPLATE_TRANSFORMED = 0x4000,
TAUTOMER_TRANSFORMED = 0x8000,
// mask:
BAD_SET = (BAD_MOLECULE | ALIAS_CONVERSION_FAILED | STEREO_ERROR |
STEREO_FORCED_BAD | ATOM_CLASH | ATOM_CHECK_FAILED |
SIZE_CHECK_FAILED),
TRANSFORMED_SET = (TRANSFORMED | FRAGMENTS_FOUND | EITHER_WARNING |
DUBIOUS_STEREO_REMOVED | STEREO_TRANSFORMED |
TEMPLATE_TRANSFORMED | TAUTOMER_TRANSFORMED | RECHARGED),
} StructureFlags;
// attributes:
private:
StructCheckerOptions Options;
public:
inline StructChecker() {}
inline StructChecker(const StructCheckerOptions &options)
: Options(options) {}
const StructCheckerOptions &GetOptions() const { return Options; }
void SetOptions(const StructCheckerOptions &options) { Options = options; }
// Check and fix (if need) molecule structure and return a set of
// StructureFlags
// that describes what have been done
unsigned checkMolStructure(RWMol &mol) const;
// an instance independent helper methods:
// Converts structure property flags to a comma separated string
static std::string StructureFlagsToString(unsigned flags);
// Converts a comma separated string to a StructureFlag unsigned integer
static unsigned StringToStructureFlags(const std::string &str);
// internal implementation:
private:
};
} // namespace StructureCheck
} // namespace RDKit
#endif
RDKit::RWMol
RWMol is a molecule class that is intended to be edited.
Definition RWMol.h:32
RDKit::StructureCheck::StructChecker
Class for performing structure validation and cleanup.
Definition StructChecker.h:245
RDKit::StructureCheck::StructChecker::StructChecker
StructChecker(const StructCheckerOptions &options)
Definition StructChecker.h:280
RDKit::StructureCheck::StructChecker::StructureFlagsToString
static std::string StructureFlagsToString(unsigned flags)
RDKit::StructureCheck::StructChecker::StringToStructureFlags
static unsigned StringToStructureFlags(const std::string &str)
RDKit::StructureCheck::StructChecker::SetOptions
void SetOptions(const StructCheckerOptions &options)
Definition StructChecker.h:284
RDKit::StructureCheck::StructChecker::StructureFlags
StructureFlags
Definition StructChecker.h:247
RDKit::StructureCheck::StructChecker::GetOptions
const StructCheckerOptions & GetOptions() const
Definition StructChecker.h:283
RDKit::StructureCheck::StructChecker::checkMolStructure
unsigned checkMolStructure(RWMol &mol) const
RDKit::StructureCheck::StructChecker::StructChecker
StructChecker()
Definition StructChecker.h:279
export.h
RDKIT_STRUCTCHECKER_EXPORT
#define RDKIT_STRUCTCHECKER_EXPORT
Definition export.h:489
symbol
static const char * symbol[119]
Definition mf.h:257
RDKit::StructureCheck::AATopology
AATopology
Definition StructChecker.h:57
RDKit::StructureCheck::RING
@ RING
Definition StructChecker.h:59
RDKit::StructureCheck::TP_NONE
@ TP_NONE
Definition StructChecker.h:58
RDKit::StructureCheck::CHAIN
@ CHAIN
Definition StructChecker.h:60
RDKit::StructureCheck::AABondType
AABondType
Definition StructChecker.h:44
RDKit::StructureCheck::ALL_BOND_TYPES
@ ALL_BOND_TYPES
Definition StructChecker.h:54
RDKit::StructureCheck::ANY_BOND
@ ANY_BOND
Definition StructChecker.h:53
RDKit::StructureCheck::AROMATIC
@ AROMATIC
Definition StructChecker.h:49
RDKit::StructureCheck::TRIPLE
@ TRIPLE
Definition StructChecker.h:48
RDKit::StructureCheck::BT_NONE
@ BT_NONE
Definition StructChecker.h:45
RDKit::StructureCheck::DOUBLE_AROMATIC
@ DOUBLE_AROMATIC
Definition StructChecker.h:52
RDKit::StructureCheck::SINGLE_DOUBLE
@ SINGLE_DOUBLE
Definition StructChecker.h:50
RDKit::StructureCheck::DOUBLE
@ DOUBLE
Definition StructChecker.h:47
RDKit::StructureCheck::SINGLE
@ SINGLE
Definition StructChecker.h:46
RDKit::StructureCheck::SINGLE_AROMATIC
@ SINGLE_AROMATIC
Definition StructChecker.h:51
RDKit::StructureCheck::RadicalType
RadicalType
Definition StructChecker.h:36
RDKit::StructureCheck::SINGLET
@ SINGLET
Definition StructChecker.h:38
RDKit::StructureCheck::ANY_RADICAL
@ ANY_RADICAL
Definition StructChecker.h:41
RDKit::StructureCheck::DOUBLET
@ DOUBLET
Definition StructChecker.h:39
RDKit::StructureCheck::TRIPLET
@ TRIPLET
Definition StructChecker.h:40
RDKit::StructureCheck::RT_NONE
@ RT_NONE
Definition StructChecker.h:37
RDKit::StructureCheck::loadOptionsFromFiles
RDKIT_STRUCTCHECKER_EXPORT bool loadOptionsFromFiles(StructCheckerOptions &op, const std::string &augmentedAtomTranslationsFile="", const std::string &patternFile="", const std::string &rotatePatternFile="", const std::string &stereoPatternFile="", const std::string &tautomerFile="")
RDKit::StructureCheck::parseOptionsJSON
RDKIT_STRUCTCHECKER_EXPORT bool parseOptionsJSON(const std::string &json, StructCheckerOptions &op)
RDKit::StructureCheck::ANY_CHARGE
static const int ANY_CHARGE
Definition StructChecker.h:35
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition RDValue-doublemagic.h:372
RDKit::StructureCheck::AugmentedAtom
Definition StructChecker.h:76
RDKit::StructureCheck::AugmentedAtom::ShortName
std::string ShortName
Definition StructChecker.h:78
RDKit::StructureCheck::AugmentedAtom::AugmentedAtom
AugmentedAtom()
Definition StructChecker.h:84
RDKit::StructureCheck::AugmentedAtom::Ligands
std::vector< Ligand > Ligands
Definition StructChecker.h:82
RDKit::StructureCheck::AugmentedAtom::AtomSymbol
std::string AtomSymbol
Definition StructChecker.h:77
RDKit::StructureCheck::AugmentedAtom::Topology
AATopology Topology
Definition StructChecker.h:81
RDKit::StructureCheck::AugmentedAtom::AugmentedAtom
AugmentedAtom(const std::string &symbol, const std::string &name, int charge, RadicalType radical, AATopology topology)
Definition StructChecker.h:87
RDKit::StructureCheck::AugmentedAtom::Radical
RadicalType Radical
Definition StructChecker.h:80
RDKit::StructureCheck::AugmentedAtom::Charge
int Charge
Definition StructChecker.h:79
RDKit::StructureCheck::IncEntry
Definition StructChecker.h:96
RDKit::StructureCheck::IncEntry::AtomSymbol
std::string AtomSymbol
Definition StructChecker.h:97
RDKit::StructureCheck::IncEntry::beta_inc_used
int beta_inc_used
Definition StructChecker.h:106
RDKit::StructureCheck::IncEntry::LocalInc
double LocalInc
Definition StructChecker.h:98
RDKit::StructureCheck::IncEntry::BetaInc
double BetaInc
Definition StructChecker.h:100
RDKit::StructureCheck::IncEntry::alpha_inc_used
int alpha_inc_used
Definition StructChecker.h:105
RDKit::StructureCheck::IncEntry::mult_inc_used
int mult_inc_used
Definition StructChecker.h:107
RDKit::StructureCheck::IncEntry::AlphaInc
double AlphaInc
Definition StructChecker.h:99
RDKit::StructureCheck::IncEntry::local_inc_used
int local_inc_used
Definition StructChecker.h:104
RDKit::StructureCheck::IncEntry::MultInc
double MultInc
Definition StructChecker.h:101
RDKit::StructureCheck::Ligand
Definition StructChecker.h:63
RDKit::StructureCheck::Ligand::Charge
int Charge
Definition StructChecker.h:65
RDKit::StructureCheck::Ligand::Ligand
Ligand()
Definition StructChecker.h:69
RDKit::StructureCheck::Ligand::AtomSymbol
std::string AtomSymbol
Definition StructChecker.h:64
RDKit::StructureCheck::Ligand::BondType
AABondType BondType
Definition StructChecker.h:68
RDKit::StructureCheck::Ligand::Radical
RadicalType Radical
Definition StructChecker.h:66
RDKit::StructureCheck::Ligand::SubstitutionCount
unsigned SubstitutionCount
Definition StructChecker.h:67
RDKit::StructureCheck::PathEntry
Definition StructChecker.h:110
RDKit::StructureCheck::PathEntry::Path
AugmentedAtom Path
Definition StructChecker.h:111
RDKit::StructureCheck::PathEntry::cond_used
int cond_used
Definition StructChecker.h:114
RDKit::StructureCheck::PathEntry::Cond
double Cond
Definition StructChecker.h:112
RDKit::StructureCheck::StructCheckerOptions
Definition StructChecker.h:121
RDKit::StructureCheck::StructCheckerOptions::GoodAtoms
std::vector< AugmentedAtom > GoodAtoms
Definition StructChecker.h:139
RDKit::StructureCheck::StructCheckerOptions::setRotatePatterns
void setRotatePatterns(const std::vector< ROMOL_SPTR > &p)
RDKit::StructureCheck::StructCheckerOptions::loadAcidicAugmentedAtoms
bool loadAcidicAugmentedAtoms(const std::string &path)
RDKit::StructureCheck::StructCheckerOptions::DesiredCharge
int DesiredCharge
Definition StructChecker.h:124
RDKit::StructureCheck::StructCheckerOptions::loadRotatePatterns
bool loadRotatePatterns(const std::string &path)
RDKit::StructureCheck::StructCheckerOptions::AcidityLimit
double AcidityLimit
Definition StructChecker.h:122
RDKit::StructureCheck::StructCheckerOptions::loadChargeDataTables
bool loadChargeDataTables(const std::string &path)
RDKit::StructureCheck::StructCheckerOptions::loadGoodAugmentedAtoms
bool loadGoodAugmentedAtoms(const std::string &path)
RDKit::StructureCheck::StructCheckerOptions::ElnegTable
std::map< unsigned, double > ElnegTable
Definition StructChecker.h:147
RDKit::StructureCheck::StructCheckerOptions::ConvertSText
bool ConvertSText
Definition StructChecker.h:128
RDKit::StructureCheck::StructCheckerOptions::clear
void clear()
Definition StructChecker.h:163
RDKit::StructureCheck::StructCheckerOptions::setGoodAugmentedAtoms
void setGoodAugmentedAtoms(const std::vector< AugmentedAtom > &acidicAtoms)
RDKit::StructureCheck::StructCheckerOptions::RemoveMinorFragments
bool RemoveMinorFragments
Definition StructChecker.h:123
RDKit::StructureCheck::StructCheckerOptions::loadAugmentedAtomTranslations
bool loadAugmentedAtomTranslations(const std::string &path)
RDKit::StructureCheck::StructCheckerOptions::ChargeIncTable
std::vector< IncEntry > ChargeIncTable
Definition StructChecker.h:149
RDKit::StructureCheck::StructCheckerOptions::StereoPatterns
std::vector< ROMOL_SPTR > StereoPatterns
Definition StructChecker.h:142
RDKit::StructureCheck::StructCheckerOptions::setAugmentedAtomTranslations
void setAugmentedAtomTranslations(const std::vector< std::pair< AugmentedAtom, AugmentedAtom > > &aaPairs)
RDKit::StructureCheck::StructCheckerOptions::parseStereoPatterns
void parseStereoPatterns(const std::vector< std::string > &smarts)
RDKit::StructureCheck::StructCheckerOptions::SqueezeIdentifiers
bool SqueezeIdentifiers
Definition StructChecker.h:129
RDKit::StructureCheck::StructCheckerOptions::AcidicAtoms
std::vector< AugmentedAtom > AcidicAtoms
Definition StructChecker.h:138
RDKit::StructureCheck::StructCheckerOptions::parseTautomerData
void parseTautomerData(const std::vector< std::string > &smartsFrom, const std::vector< std::string > &smartsTo)
RDKit::StructureCheck::StructCheckerOptions::StructCheckerOptions
StructCheckerOptions()
RDKit::StructureCheck::StructCheckerOptions::parsePatterns
void parsePatterns(const std::vector< std::string > &smarts)
RDKit::StructureCheck::StructCheckerOptions::RotatePatterns
std::vector< ROMOL_SPTR > RotatePatterns
Definition StructChecker.h:141
RDKit::StructureCheck::StructCheckerOptions::StripZeros
bool StripZeros
Definition StructChecker.h:130
RDKit::StructureCheck::StructCheckerOptions::MaxMolSize
unsigned MaxMolSize
Definition StructChecker.h:127
RDKit::StructureCheck::StructCheckerOptions::Patterns
std::vector< ROMOL_SPTR > Patterns
Definition StructChecker.h:140
RDKit::StructureCheck::StructCheckerOptions::AtomAcidity
std::vector< IncEntry > AtomAcidity
Definition StructChecker.h:148
RDKit::StructureCheck::StructCheckerOptions::AlphaPathTable
std::vector< PathEntry > AlphaPathTable
Definition StructChecker.h:158
RDKit::StructureCheck::StructCheckerOptions::loadStereoPatterns
bool loadStereoPatterns(const std::string &path)
RDKit::StructureCheck::StructCheckerOptions::ToTautomer
std::vector< ROMOL_SPTR > ToTautomer
Definition StructChecker.h:144
RDKit::StructureCheck::StructCheckerOptions::Verbose
bool Verbose
Definition StructChecker.h:134
RDKit::StructureCheck::StructCheckerOptions::Elneg0
double Elneg0
Definition StructChecker.h:146
RDKit::StructureCheck::StructCheckerOptions::CollisionLimitPercent
int CollisionLimitPercent
Definition StructChecker.h:126
RDKit::StructureCheck::StructCheckerOptions::CheckStereo
bool CheckStereo
Definition StructChecker.h:131
RDKit::StructureCheck::StructCheckerOptions::setPatterns
void setPatterns(const std::vector< ROMOL_SPTR > &p)
RDKit::StructureCheck::StructCheckerOptions::setStereoPatterns
void setStereoPatterns(const std::vector< ROMOL_SPTR > &p)
RDKit::StructureCheck::StructCheckerOptions::GroupsToSGroups
bool GroupsToSGroups
Definition StructChecker.h:133
RDKit::StructureCheck::StructCheckerOptions::setTautomerData
void setTautomerData(const std::vector< ROMOL_SPTR > &from, const std::vector< ROMOL_SPTR > &to)
RDKit::StructureCheck::StructCheckerOptions::ConvertAtomTexts
bool ConvertAtomTexts
Definition StructChecker.h:132
RDKit::StructureCheck::StructCheckerOptions::FromTautomer
std::vector< ROMOL_SPTR > FromTautomer
Definition StructChecker.h:143
RDKit::StructureCheck::StructCheckerOptions::setAcidicAugmentedAtoms
void setAcidicAugmentedAtoms(const std::vector< AugmentedAtom > &acidicAtoms)
RDKit::StructureCheck::StructCheckerOptions::parseRotatePatterns
void parseRotatePatterns(const std::vector< std::string > &smarts)
RDKit::StructureCheck::StructCheckerOptions::AugmentedAtomPairs
std::vector< std::pair< AugmentedAtom, AugmentedAtom > > AugmentedAtomPairs
Definition StructChecker.h:137
RDKit::StructureCheck::StructCheckerOptions::loadPatterns
bool loadPatterns(const std::string &path)
RDKit::StructureCheck::StructCheckerOptions::Alpha
double Alpha
Definition StructChecker.h:157
RDKit::StructureCheck::StructCheckerOptions::CheckCollisions
bool CheckCollisions
Definition StructChecker.h:125
RDKit::StructureCheck::StructCheckerOptions::loadTautomerData
bool loadTautomerData(const std::string &path)