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sci-form 0.15.0
High-performance 3D molecular conformer generation using ETKDG distance geometry
Crate
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..
test_algorithm_validation.rs
test_benchmark_100.rs
test_bounds_compare.rs
test_charges.rs
test_diverse_molecules.rs
test_eht.rs
test_eht_metal_references.rs
test_embedding_trace.rs
test_energy_comparison.rs
test_ensemble_rmsd.rs
test_experimental_comparison.rs
test_extended_molecules.rs
test_gdb20.rs
test_gdb20_rmsd.rs
test_geometry_quality.rs
test_gpu_candidates.rs
test_grad_isolate.rs
test_grad_torsion_detail.rs
test_gradient_check.rs
test_gradient_perterm.rs
test_metal_experimental_geometry.rs
test_new_features.rs
test_new_pipeline.rs
test_parallel_public_api.rs
test_phase_c.rs
test_phase_c_validation.rs
test_pipeline_trace.rs
test_reaction_dft_mesh.rs
test_roadmap_validation.rs
test_sasa.rs
test_session_algorithms.rs
test_spectroscopy.rs
test_step_by_step.rs
test_tet_centers.rs