#include <TautomerQuery.h>
Definition at line 25 of file TautomerQuery.h.
◆ TautomerQuery() [1/2]
RDKit::TautomerQuery::TautomerQuery |
( |
std::vector< ROMOL_SPTR > |
tautomers, |
|
|
const ROMol *const |
templateMolecule, |
|
|
std::vector< size_t > |
modifiedAtoms, |
|
|
std::vector< size_t > |
modifiedBonds |
|
) |
| |
◆ TautomerQuery() [2/2]
RDKit::TautomerQuery::TautomerQuery |
( |
const TautomerQuery & |
other | ) |
|
|
inline |
◆ fromMol()
static TautomerQuery* RDKit::TautomerQuery::fromMol |
( |
const ROMol & |
molecule, |
|
|
const std::string & |
tautomerTransformFile = std::string() |
|
) |
| |
|
static |
◆ getModifiedAtoms()
const std::vector<size_t> RDKit::TautomerQuery::getModifiedAtoms |
( |
| ) |
const |
|
inline |
◆ getModifiedBonds()
const std::vector<size_t> RDKit::TautomerQuery::getModifiedBonds |
( |
| ) |
const |
|
inline |
◆ getTautomers()
const std::vector<ROMOL_SPTR> RDKit::TautomerQuery::getTautomers |
( |
| ) |
const |
|
inline |
◆ getTemplateMolecule()
const ROMol& RDKit::TautomerQuery::getTemplateMolecule |
( |
| ) |
const |
|
inline |
◆ isSubstructOf()
◆ patternFingerprintTarget()
static ExplicitBitVect* RDKit::TautomerQuery::patternFingerprintTarget |
( |
const ROMol & |
target, |
|
|
unsigned int |
fpSize = 2048U |
|
) |
| |
|
static |
◆ patternFingerprintTemplate()
ExplicitBitVect* RDKit::TautomerQuery::patternFingerprintTemplate |
( |
unsigned int |
fpSize = 2048U | ) |
const |
◆ substructOf()
◆ TautomerQueryMatcher
friend class TautomerQueryMatcher |
|
friend |
The documentation for this class was generated from the following file: