Class SmilesParser

Index

Constructors

Methods

getSmartsWarning parseMolecule parseReaction setRandomSeed

Constructors

constructor

new SmilesParser(options?): SmilesParser
Create a SMILES parser.
Parameters
- Optional options: ISmilesParserOptions
Returns SmilesParser
- Defined in types.d.ts:2630

Methods

getSmartsWarning

getSmartsWarning(): string
If createSmartsWarnings in the constructor was passed as true, then this method returns a list of all SMARTS features, which could not be interpreted in the most recently parsed SMILES/SMARTS pattern.

Returns string
- Defined in types.d.ts:2656

parseMolecule

parseMolecule(smiles, options?): Molecule
Parse a SMILES string and return a molecule.
Parameters
- smiles: string
- Optional options: ISmilesParserParseMoleculeOptions
Returns Molecule
- Defined in types.d.ts:2641

parseReaction

parseReaction(smiles): Reaction
Parse a SMILES string and return a reaction.
Parameters
- smiles: string
Returns Reaction
- Defined in types.d.ts:2649

setRandomSeed

setRandomSeed(seed): void
Set the random seed used to invent coordinates.
Parameters
- seed: number
Returns void
- Defined in types.d.ts:2636