API reference¶ Base classes and utilities¶ Benchmark Benchmark BenchmarkResult ModelOutput I/O of model outputs and benchmark results write_benchmark_result_to_disk load_benchmark_result_from_disk load_benchmark_results_from_disk write_scores_to_disk load_score_from_disk load_scores_from_disk write_model_output_to_disk load_model_output_from_disk Run Mode RunMode Scoring compute_metric_score compute_benchmark_score Trajectory Helpers create_mdtraj_trajectory_from_simulation_state create_ase_trajectory_from_simulation_state create_mdtraj_trajectory_from_positions Inference and simulation helpers run_inference get_simulation_engine run_simulation ASESimulationEngineWithCalculator UI page wrapper UIPageWrapper Benchmark implementations¶ Conformer Selection ConformerSelectionBenchmark ConformerSelectionResult ConformerSelectionMoleculeResult ConformerSelectionModelOutput ConformerSelectionMoleculeModelOutput Dihedral Scan DihedralScanBenchmark DihedralScanResult DihedralScanFragmentResult DihedralScanModelOutput FragmentModelOutput Noncovalent Interactions NoncovalentInteractionsBenchmark NoncovalentInteractionsResult NoncovalentInteractionsSystemResult NoncovalentInteractionsModelOutput NoncovalentInteractionsSystemModelOutput Tautomers TautomersBenchmark TautomersResult TautomersMoleculeResult TautomersModelOutput Ring planarity RingPlanarityBenchmark RingPlanarityResult RingPlanarityMoleculeResult RingPlanarityModelOutput Reference Geometry Stability ReferenceGeometryStabilityBenchmark ReferenceGeometryStabilityResult ReferenceGeometryStabilityDatasetResult ReferenceGeometryStabilityModelOutput MoleculeModelOutput Bond length distribution BondLengthDistributionBenchmark BondLengthDistributionResult BondLengthDistributionMoleculeResult BondLengthDistributionModelOutput MoleculeModelOutput Water Radial Distribution WaterRadialDistributionBenchmark WaterRadialDistributionResult WaterRadialDistributionModelOutput Solvent radial distribution SolventRadialDistributionBenchmark SolventRadialDistributionResult SolventRadialDistributionStructureResult SolventRadialDistributionModelOutput Reactivity ReactivityBenchmark ReactivityResult ReactivityModelOutput Nudged Elastic Band NudgedElasticBandBenchmark NEBResult NEBModelOutput Folding Stability FoldingStabilityBenchmark FoldingStabilityResult FoldingStabilityMoleculeResult FoldingStabilityModelOutput Sampling SamplingBenchmark SamplingResult SamplingSystemResult SamplingModelOutput ResidueTypeBackbone ResidueTypeSidechain Stability StabilityBenchmark StabilityResult StabilityStructureResult StabilityModelOutput Scaling ScalingBenchmark ScalingResult ScalingStructureResult ScalingModelOutput