BALL 1.5.0
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#include <BALL/STRUCTURE/smartsMatcher.h>
Classes | |
class | RecStruct_ |
a wrapper class which is used as an interface in the matching code to the pool More... | |
class | RecStructCore_ |
core structure of the recursive matching algorithm for the object pool More... | |
class | RecStructPool_ |
class which does the pool operations of the RecStructCore_ pool More... | |
Public Member Functions | |
Constructors and Destructors | |
SmartsMatcher () | |
default constructor | |
virtual | ~SmartsMatcher () |
destructor | |
Typedefs | |
typedef std::vector< std::set< const Atom * > > | Match |
typedef SmartsParser::SPNode | SPNode |
typedef SmartsParser::SPEdge | SPEdge |
typedef SmartsParser::SPAtom | SPAtom |
typedef SmartsParser::SPBond | SPBond |
static boost::shared_ptr< RecStructPool_ > | pool_ |
the pool of rec struct objects | |
std::map< SPNode *, std::vector< std::set< const Atom * > > > | rec_matches_ |
matches from the recurive part | |
bool | has_user_sssr_ |
user SSSR set? | |
std::vector< std::vector< Atom * > > | sssr_ |
user sssr | |
Size | depth_ |
bool | evaluateRingEdges_ (const std::set< const Atom * > &matching, const std::map< const SPNode *, const Atom * > &mapping, const String &smarts) |
method for evaluation of ring edges, after the the smarts tree is matched to molcule | |
void | evaluate_ (RecStruct_ &rs, SPNode *start_node, const Atom *start_atom) |
method for the evaluation of a pseudo-tree | |
bool | evaluate_node_ (RecStruct_ &rs, SPNode *start_node, const Atom *start_atom) |
method for evaluating a node of a pseudo-tree | |
bool | evaluate_edge_ (RecStruct_ &rs, SPEdge *start_node, const Atom *start_atom, const Bond *start_bond) |
method for evaluating a edge of a pseudo-tree | |
Accessors | |
void | match (Match &matches, Molecule &mol, const String &smarts) |
method to match a Smarts pattern given as a string to given molecule | |
void | match (Match &matches, Molecule &mol, const String &smarts, const std::set< const Atom * > &start_atoms) |
method to match a Smarts pattern given as a string to given molecule. The atoms which will be used for starting matching are given in atoms | |
void | match (std::vector< Match > &matches, Molecule &mol, const std::vector< String > &smarts) |
method to match several Smarts patterns given as a vector of strings | |
void | match (std::vector< Match > &matches, Molecule &mol, const std::vector< String > &smarts, const std::set< const Atom * > &start_atoms) |
method to match several Smarts patterns given as a vector of string. The atoms used for start matchings are given in start_atoms | |
void | setSSSR (const std::vector< std::vector< Atom * > > &sssr) |
sets an SSSR which is used instead of doing an ring perception | |
void | unsetSSSR () |
this function is used to cause the matcher to do an ring perception if needed (do not use the set SSSR any more) | |
Definition at line 44 of file smartsMatcher.h.
std::vector<std::set<const Atom*> > BALL::SmartsMatcher::Match |
Definition at line 51 of file smartsMatcher.h.
Definition at line 109 of file smartsMatcher.h.
Definition at line 110 of file smartsMatcher.h.
Definition at line 108 of file smartsMatcher.h.
Definition at line 107 of file smartsMatcher.h.
BALL::SmartsMatcher::SmartsMatcher | ( | ) |
default constructor
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virtual |
destructor
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protected |
method for the evaluation of a pseudo-tree
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protected |
method for evaluating a edge of a pseudo-tree
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protected |
method for evaluating a node of a pseudo-tree
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protected |
method for evaluation of ring edges, after the the smarts tree is matched to molcule
method to match a Smarts pattern given as a string to given molecule
void BALL::SmartsMatcher::match | ( | Match & | matches, |
Molecule & | mol, | ||
const String & | smarts, | ||
const std::set< const Atom * > & | start_atoms ) |
method to match a Smarts pattern given as a string to given molecule. The atoms which will be used for starting matching are given in atoms
void BALL::SmartsMatcher::match | ( | std::vector< Match > & | matches, |
Molecule & | mol, | ||
const std::vector< String > & | smarts ) |
method to match several Smarts patterns given as a vector of strings
void BALL::SmartsMatcher::match | ( | std::vector< Match > & | matches, |
Molecule & | mol, | ||
const std::vector< String > & | smarts, | ||
const std::set< const Atom * > & | start_atoms ) |
method to match several Smarts patterns given as a vector of string. The atoms used for start matchings are given in start_atoms
void BALL::SmartsMatcher::setSSSR | ( | const std::vector< std::vector< Atom * > > & | sssr | ) |
sets an SSSR which is used instead of doing an ring perception
void BALL::SmartsMatcher::unsetSSSR | ( | ) |
this function is used to cause the matcher to do an ring perception if needed (do not use the set SSSR any more)
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protected |
Definition at line 276 of file smartsMatcher.h.
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protected |
user SSSR set?
Definition at line 270 of file smartsMatcher.h.
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staticprotected |
the pool of rec struct objects
Definition at line 252 of file smartsMatcher.h.
matches from the recurive part
Definition at line 267 of file smartsMatcher.h.
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protected |
user sssr
Definition at line 273 of file smartsMatcher.h.