Modifier and Type | Class and Description |
---|---|
class |
InverseSymbolSetQueryAtom
A QueryAtom that matches all symbols but those in this container.
|
class |
SymbolAndChargeQueryAtom |
class |
SymbolChargeIDQueryAtom |
class |
SymbolQueryAtom |
class |
SymbolSetQueryAtom
A QueryAtom that matches all symbols in this container.
|
Constructor and Description |
---|
OrderQueryBond(IQueryAtom atom1,
IQueryAtom atom2,
IBond.Order order) |
OrderQueryBondOrderOnly(IQueryAtom atom1,
IQueryAtom atom2,
IBond.Order order) |
Modifier and Type | Class and Description |
---|---|
class |
AliphaticAtom
This matcher any non-aromatic atom.
|
class |
AliphaticSymbolAtom
This smarts atom matches aliphatic atom with element symbol specified
|
class |
AnyAtom
This matcher any Atom.
|
class |
AromaticAtom
This matcher any aromatic atom.
|
class |
AromaticSymbolAtom
This class matches aromatic atom with element symbol specified.
|
class |
AtomicNumberAtom
This matches an atom using the atomic number.
|
class |
ChiralityAtom
This matches an atom with chirality property.
|
class |
ConnectionCountAtom
This matcher checks the total valency of the Atom.
|
class |
DegreeAtom
This matcher checks the number of connections of the checked Atom
with other Atom's.
|
class |
ExplicitConnectionAtom
This smarts atom matches any atom with a certain number of explicit
connections.
|
class |
FormalChargeAtom
This matcher checks the formal charge of the Atom.
|
class |
HybridizationNumberAtom
This matcher checks the hybridization state of an atom.
|
class |
HydrogenAtom
This matches Hydrogen atoms.
|
class |
ImplicitHCountAtom
This matcher checks the number of implicit hydrogens of the Atom.
|
class |
LogicalOperatorAtom
This class matches a logical operator that connects two query atoms
|
class |
MassAtom
This class matches an atom based on the atomic mass.
|
class |
NonCHHeavyAtom
This matcher any heavy atom that is not C or H.
|
class |
PeriodicGroupNumberAtom
This matcher checks the periodic group number of an atom.
|
class |
RecursiveSmartsAtom
This matches recursive smarts atoms.
|
class |
RingAtom
This matches an atom in a specific size ring.
|
class |
RingIdentifierAtom
This encapsulates an atom with a ring identifier, with an optional ring
bond specified.
|
class |
RingMembershipAtom
This query atom matches any atom with a certain number of SSSR.
|
class |
SmallestRingAtom
This smarts atom matches any atom with the smallest SSSR size being a
certain value.
|
class |
SMARTSAtom
Abstract smarts atom.
|
class |
TotalConnectionAtom
This matches an atom using total number of connections.
|
class |
TotalHCountAtom
This matcher checks the formal charge of the Atom.
|
class |
TotalRingConnectionAtom
This matcher checks the number of ring connections of the checked Atom with
other Atom's.
|
class |
TotalValencyAtom
This matcher checks the total valency of the Atom.
|
Modifier and Type | Method and Description |
---|---|
IQueryAtom |
RingIdentifierAtom.getAtom() |
IQueryAtom |
LogicalOperatorAtom.getLeft() |
IQueryAtom |
LogicalOperatorAtom.getRight() |
Modifier and Type | Method and Description |
---|---|
void |
RingIdentifierAtom.setAtom(IQueryAtom atom) |
void |
LogicalOperatorAtom.setLeft(IQueryAtom left) |
void |
LogicalOperatorAtom.setRight(IQueryAtom right) |
Constructor and Description |
---|
AnyOrderQueryBond(IQueryAtom atom1,
IQueryAtom atom2,
IBond.Order order)
Creates a new instance
|
AromaticOrSingleQueryBond(IQueryAtom atom1,
IQueryAtom atom2,
IBond.Order order)
Creates a new instance
|
AromaticQueryBond(IQueryAtom atom1,
IQueryAtom atom2,
IBond.Order order)
Creates a new instance
|
SMARTSBond(IQueryAtom atom1,
IQueryAtom atom2,
IBond.Order order) |
Modifier and Type | Class and Description |
---|---|
class |
PharmacophoreQueryAtom
Represents a query pharmacophore group.
|
Constructor and Description |
---|
DefaultMCSPlusAtomMatcher(IQueryAtom smartQueryAtom,
IQueryAtomContainer container)
Constructor
|
DefaultVFAtomMatcher(IQueryAtom smartQueryAtom,
IQueryAtomContainer container)
Constructor
|