Class | Description |
---|---|
DeduceBondSystemTool |
Tool that tries to deduce bond orders based on connectivity and hybridization
for a number of common ring systems of up to seven-membered rings.
|
FixBondOrdersTool |
Class to Fix bond orders at present for Aromatic Rings only.
|
InvPair |
This is used to hold the invariance numbers for the canonical labeling of
IAtomContainer s. |
SmilesGenerator |
Generates SMILES strings .
|
SmilesParser |
Parses a SMILES string and an AtomContainer.
|