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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef _RD_QUERYBOND_H
12 #define _RD_QUERYBOND_H
39 :
Bond(other), dp_query(other.dp_query->copy()){};
44 virtual Bond *copy()
const;
49 void setBondType(BondType bT);
51 void setBondDir(BondDir bD);
54 bool Match(
Bond const *what)
const;
57 bool QueryMatch(
QueryBond const *what)
const;
60 bool hasQuery()
const {
return dp_query != 0; };
89 void expandQuery(QUERYBOND_QUERY *what,
91 bool maintainOrder =
true);
101 for (
unsigned int i = 0; i < depth; ++i) res +=
" ";
105 res +=
qhelper((*ci).get(), depth + 1);
113 std::string res =
"";
virtual QUERYBOND_QUERY * getQuery() const
NOT CALLABLE.
CHILD_VECT::const_iterator CHILD_VECT_CI
void setQuery(QUERYBOND_QUERY *what)
replaces our current query with the value passed in
Queries::Query< int, Bond const *, true > QUERYBOND_QUERY
Pulls in all the query types.
class for representing a bond
std::string describeQuery(const Atom *atom)
Class for storing Bond queries.
std::string qhelper(Atom::QUERYATOM_QUERY *q, unsigned int depth)
QUERYBOND_QUERY * getQuery() const
returns our current query
#define RDKIT_GRAPHMOL_EXPORT
RDKIT_GRAPHMOL_EXPORT BOND_EQUALS_QUERY * makeBondOrderEqualsQuery(Bond::BondType what)
returns a Query for matching bond orders
CHILD_VECT_CI endChildren() const
returns an iterator for the end of our child vector
virtual std::string getFullDescription() const
returns a fuller text description
CHILD_VECT_CI beginChildren() const
returns an iterator for the beginning of our child vector
virtual bool hasQuery() const
#define PRECONDITION(expr, mess)
Base class for all queries.
QUERYBOND_QUERY * dp_query
QueryBond(const Bond &other)
initialize from a bond
QueryBond(const QueryBond &other)