Interface | Description |
---|---|
IQueryAtom |
Defines the ability to be matched against
IAtom 's. |
IQueryAtomContainer |
General concept of a IAtomContainer aimed at doing molecular subgraph
queries using the UniversalIsomorphismTester.
|
IQueryBond |
Defines the abililty to be matched against IBond's.
|
IRGroupQuery |
Interface definition for Rgroup query classes.
|
Class | Description |
---|---|
CTFileQueryBond | Deprecated
Use
Expr.Type.SINGLE_OR_AROMATIC etc. |
Expr |
A expression stores a predicate tree for checking properties of atoms
and bonds.
|
InverseSymbolSetQueryAtom | Deprecated
@deprecated Use
new Expr(Element, 6).and(new Expr(Element, 8)).negate() etc |
OrderQueryBond | Deprecated |
OrderQueryBondOrderOnly | Deprecated
Use
new QueryBond(beg, end, ORDER, bord) |
QueryAtom | |
QueryAtomContainer | |
QueryAtomContainerCreator |
Utilities for creating queries from 'real' molecules.
|
QueryBond |
Implements the concept of a "query bond" between two or more atoms.
|
QueryChemObject | |
RGroup |
Represents a single substitute structure in an
RGroupList . |
RGroupList |
Represents a list of Rgroup substitutes to be associated with some
RGroupQuery . |
RGroupQuery |
Represents information contained in a Symyx RGfile (R-group query file).
It contains a root structure (the scaffold if you like), a map with R-group definitions (each of which can contain multiple substitutes) and a map with attachment points. |
SymbolAndChargeQueryAtom | Deprecated |
SymbolChargeIDQueryAtom | |
SymbolQueryAtom | Deprecated |
SymbolSetQueryAtom | Deprecated
Use
new Expr(Element, 6).and(new Expr(Element, 8)) etc |
Enum | Description |
---|---|
CTFileQueryBond.Type | |
Expr.Type |
Types of expression, for use in the
Expr tree object. |
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