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RDKit
Open-source cheminformatics and machine learning.
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#include <FilterMatchers.h>
Public Member Functions | |
SmartsMatcher (const std::string &name=SMARTS_MATCH_NAME_DEFAULT) | |
Construct a SmartsMatcher. More... | |
SmartsMatcher (const ROMol &pattern, unsigned int minCount=1, unsigned int maxCount=UINT_MAX) | |
Construct a SmartsMatcher from a query molecule. More... | |
SmartsMatcher (const std::string &name, const ROMol &pattern, unsigned int minCount=1, unsigned int maxCount=UINT_MAX) | |
Construct a SmartsMatcher. More... | |
SmartsMatcher (const std::string &name, const std::string &smarts, unsigned int minCount=1, unsigned int maxCount=UINT_MAX) | |
Construct a SmartsMatcher from a smarts pattern. More... | |
SmartsMatcher (const std::string &name, ROMOL_SPTR onPattern, unsigned int minCount=1, unsigned int maxCount=UINT_MAX) | |
Construct a SmartsMatcher from a shared_ptr. More... | |
SmartsMatcher (const SmartsMatcher &rhs) | |
bool | isValid () const |
Returns True if the Smarts pattern is valid. More... | |
const ROMOL_SPTR & | getPattern () const |
Return the shared_ptr to the underlying query molecule. More... | |
void | setPattern (const std::string &smarts) |
Set the smarts pattern for the matcher. More... | |
void | setPattern (const ROMol &mol) |
Set the query molecule for the matcher. More... | |
void | setPattern (const ROMOL_SPTR &pat) |
Set the shared query molecule for the matcher. More... | |
unsigned int | getMinCount () const |
Get the minimum match count for the pattern to be true. More... | |
void | setMinCount (unsigned int val) |
Set the minimum match count for the pattern to be true. More... | |
unsigned int | getMaxCount () const |
Get the maximum match count for the pattern to be true. More... | |
void | setMaxCount (unsigned int val) |
Set the maximum match count for the pattern to be true. More... | |
virtual bool | getMatches (const ROMol &mol, std::vector< FilterMatch > &matchVect) const |
getMatches More... | |
virtual bool | hasMatch (const ROMol &mol) const |
hasMatches More... | |
virtual boost::shared_ptr< FilterMatcherBase > | copy () const |
copy More... | |
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FilterMatcherBase (const std::string &name=DEFAULT_FILTERMATCHERBASE_NAME) | |
FilterMatcherBase (const FilterMatcherBase &rhs) | |
virtual | ~FilterMatcherBase () |
virtual std::string | getName () const |
virtual boost::shared_ptr< FilterMatcherBase > | Clone () const |
Clone - deprecated. More... | |
Definition at line 230 of file FilterMatchers.h.
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inline |
Construct a SmartsMatcher.
Definition at line 237 of file FilterMatchers.h.
RDKit::SmartsMatcher::SmartsMatcher | ( | const ROMol & | pattern, |
unsigned int | minCount = 1 , |
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unsigned int | maxCount = UINT_MAX |
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Construct a SmartsMatcher from a query molecule.
RDKit::SmartsMatcher::SmartsMatcher | ( | const std::string & | name, |
const ROMol & | pattern, | ||
unsigned int | minCount = 1 , |
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unsigned int | maxCount = UINT_MAX |
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Construct a SmartsMatcher.
RDKit::SmartsMatcher::SmartsMatcher | ( | const std::string & | name, |
const std::string & | smarts, | ||
unsigned int | minCount = 1 , |
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unsigned int | maxCount = UINT_MAX |
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Construct a SmartsMatcher from a smarts pattern.
RDKit::SmartsMatcher::SmartsMatcher | ( | const std::string & | name, |
ROMOL_SPTR | onPattern, | ||
unsigned int | minCount = 1 , |
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unsigned int | maxCount = UINT_MAX |
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Construct a SmartsMatcher from a shared_ptr.
RDKit::SmartsMatcher::SmartsMatcher | ( | const SmartsMatcher & | rhs | ) |
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inlinevirtual |
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virtual |
getMatches
Match the filter against a molecule
mol | readonly const molecule being searched |
matches | output vector of atom index matches found in the molecule |
Implements RDKit::FilterMatcherBase.
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inline |
Get the maximum match count for the pattern to be true.
Definition at line 318 of file FilterMatchers.h.
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inline |
Get the minimum match count for the pattern to be true.
Definition at line 314 of file FilterMatchers.h.
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inline |
Return the shared_ptr to the underlying query molecule.
Definition at line 305 of file FilterMatchers.h.
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virtual |
hasMatches
Does the given molecule contain this filter pattern
mol | readonly const molecule being searched |
Implements RDKit::FilterMatcherBase.
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inlinevirtual |
Returns True if the Smarts pattern is valid.
Implements RDKit::FilterMatcherBase.
Definition at line 302 of file FilterMatchers.h.
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inline |
Set the maximum match count for the pattern to be true.
Definition at line 320 of file FilterMatchers.h.
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inline |
Set the minimum match count for the pattern to be true.
Definition at line 316 of file FilterMatchers.h.
void RDKit::SmartsMatcher::setPattern | ( | const ROMol & | mol | ) |
Set the query molecule for the matcher.
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inline |
Set the shared query molecule for the matcher.
Definition at line 311 of file FilterMatchers.h.
void RDKit::SmartsMatcher::setPattern | ( | const std::string & | smarts | ) |
Set the smarts pattern for the matcher.