Interface IInitializeConformersOptions

interface IInitializeConformersOptions {
    maxTorsionSets?: number;
    strategy?: number;
    use60degreeSteps?: boolean;
}

Properties

maxTorsionSets?: number

Maximum number of distinct torsion sets the strategy will try. Default: 100000.

strategy?: number

One of the ConformerGenerator.STRATEGY_ constants. Default: ConformerGenerator.STRATEGY_LIKELY_RANDOM.

use60degreeSteps?: boolean

Use 60 degree steps for every rotatable bond instead of torsion DB. Default: false.