Interface InitializeConformersOptions

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

Properties

maxTorsionSets?: number

Maximum amount of distinct torsion sets the strategy will try.

10_0000

strategy?: number

One of the ConformerGenerator.STRATEGY_ constants.

ConformerGenerator.STRATEGY_LIKELY_RANDOM

use60degreeSteps?: boolean

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

false