#include <BALL/STRUCTURE/smartsMatcher.h>
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typedef std::vector< std::set< const Atom * > > | Match |
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typedef SmartsParser::SPNode | SPNode |
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typedef SmartsParser::SPEdge | SPEdge |
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typedef SmartsParser::SPAtom | SPAtom |
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typedef SmartsParser::SPBond | SPBond |
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static boost::shared_ptr< RecStructPool_ > | pool_ |
| the pool of rec struct objects
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std::map< SPNode *, std::vector< std::set< const Atom * > > > | rec_matches_ |
| matches from the recurive part
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bool | has_user_sssr_ |
| user SSSR set?
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std::vector< std::vector< Atom * > > | sssr_ |
| user sssr
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Size | depth_ |
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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
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void | evaluate_ (RecStruct_ &rs, SPNode *start_node, const Atom *start_atom) |
| method for the evaluation of a pseudo-tree
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bool | evaluate_node_ (RecStruct_ &rs, SPNode *start_node, const Atom *start_atom) |
| method for evaluating a node of a pseudo-tree
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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
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void | match (Match &matches, Molecule &mol, const String &smarts) |
| method to match a Smarts pattern given as a string to given molecule
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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
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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
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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
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void | setSSSR (const std::vector< std::vector< Atom * > > &sssr) |
| sets an SSSR which is used instead of doing an ring perception
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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)
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Definition at line 44 of file smartsMatcher.h.
◆ Match
◆ SPAtom
◆ SPBond
◆ SPEdge
◆ SPNode
◆ SmartsMatcher()
BALL::SmartsMatcher::SmartsMatcher |
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◆ ~SmartsMatcher()
virtual BALL::SmartsMatcher::~SmartsMatcher |
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◆ evaluate_()
void BALL::SmartsMatcher::evaluate_ |
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RecStruct_ & |
rs, |
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SPNode * |
start_node, |
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const Atom * |
start_atom |
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method for the evaluation of a pseudo-tree
◆ evaluate_edge_()
method for evaluating a edge of a pseudo-tree
◆ evaluate_node_()
method for evaluating a node of a pseudo-tree
◆ evaluateRingEdges_()
bool BALL::SmartsMatcher::evaluateRingEdges_ |
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const std::set< const Atom * > & |
matching, |
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const std::map< const SPNode *, const Atom * > & |
mapping, |
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const String & |
smarts |
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method for evaluation of ring edges, after the the smarts tree is matched to molcule
◆ match() [1/4]
method to match a Smarts pattern given as a string to given molecule
◆ match() [2/4]
void BALL::SmartsMatcher::match |
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Match & |
matches, |
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Molecule & |
mol, |
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const String & |
smarts, |
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const std::set< const Atom * > & |
start_atoms |
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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
◆ match() [3/4]
void BALL::SmartsMatcher::match |
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std::vector< Match > & |
matches, |
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Molecule & |
mol, |
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const std::vector< String > & |
smarts |
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method to match several Smarts patterns given as a vector of strings
◆ match() [4/4]
void BALL::SmartsMatcher::match |
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std::vector< Match > & |
matches, |
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Molecule & |
mol, |
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const std::vector< String > & |
smarts, |
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const std::set< const Atom * > & |
start_atoms |
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method to match several Smarts patterns given as a vector of string. The atoms used for start matchings are given in start_atoms
◆ setSSSR()
void BALL::SmartsMatcher::setSSSR |
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const std::vector< std::vector< Atom * > > & |
sssr | ) |
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sets an SSSR which is used instead of doing an ring perception
◆ unsetSSSR()
void BALL::SmartsMatcher::unsetSSSR |
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this function is used to cause the matcher to do an ring perception if needed (do not use the set SSSR any more)
◆ depth_
Size BALL::SmartsMatcher::depth_ |
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◆ has_user_sssr_
bool BALL::SmartsMatcher::has_user_sssr_ |
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◆ pool_
◆ rec_matches_
std::map<SPNode*, std::vector<std::set<const Atom*> > > BALL::SmartsMatcher::rec_matches_ |
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◆ sssr_
std::vector<std::vector<Atom*> > BALL::SmartsMatcher::sssr_ |
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protected |