Class SmilesParser

Index

Constructors

Methods

getSmartsWarning parseMolecule parseReaction setRandomSeed

Constructors

constructor

new SmilesParser(options?: SmilesParserOptions): SmilesParser
Create a SMILES parser.
Parameters
- Optionaloptions: SmilesParserOptions
Returns SmilesParser
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2750

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 openchemlib-js/openchemlib-js/lib/index.d.ts:2776

parseMolecule

parseMolecule(
smiles: string,
options?: SmilesParserParseMoleculeOptions,
): Molecule
Parse a SMILES string and return a molecule.
Parameters
- smiles: string
- Optionaloptions: SmilesParserParseMoleculeOptions
Returns Molecule
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2761

parseReaction

parseReaction(smiles: string): Reaction
Parse a SMILES string and return a reaction.
Parameters
- smiles: string
Returns Reaction
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2769

setRandomSeed

setRandomSeed(seed: number): void
Set the random seed used to invent coordinates.
Parameters
- seed: number
Returns void
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2756