| Class | Description |
|---|---|
| CxSmilesGenerator | |
| DeduceBondSystemTool | Deprecated
Use the newer
Kekulization |
| FixBondOrdersTool | Deprecated
use
Kekulization |
| InvPair |
This is used to hold the invariance numbers for the canonical labeling of
IAtomContainers. |
| SmiFlavor |
Flags for customising SMILES generation.
|
| SmilesGenerator |
SMILES [Weininger, David, SMILES, a Chemical Language and Information System. 1.
Introduction to Methodology and Encoding Rules, Journal of Chemical Information and Computer
Sciences, 1988, 28:31-36, Weininger, David and Weininger, Arthur and Weininger, Joseph
L., SMILES 2. Algorithm for Generation of Unique SMILES
Notation, Journal of Chemical Information and Computer
Sciences, 1989, 29:97-101] provides a compact representation of
chemical structures and reactions.
|
| SmilesParser |
Read molecules and reactions from a SMILES [?Authors?, SMILES Tutorial] string.
|
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