| 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. Journal of Chemical Information and Computer
Sciences. 1988. 28, Weininger, David et. al.. Journal of Chemical Information and Computer
Sciences. 1989. 29) 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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