List of all items

Structs

• AromaticityAnalysis
• ConformerClusterSummary
• ConformerConfig
• ConformerEnsembleMember
• ConformerResult
• ConformerSearchResult
• GiaoNmrConfig
• GiaoNmrEntry
• GiaoNmrResult
• GraphFeatureAnalysis
• MethodCapability
• MethodComparisonEntry
• MethodComparisonResult
• MethodMetadata
• PropertyMethodPlan
• StereocenterAnalysis
• SystemCapabilities
• SystemMethodPlan
• alignment::kabsch::AlignmentResult
• ani::aev_params::AevParams
• ani::ani_tm::AniTmResult
• ani::api::AniConfig
• ani::api::AniResult
• ani::neighbor::CellList
• ani::neighbor::NeighborPair
• ani::nn::DenseLayer
• ani::nn::FeedForwardNet
• charges::gasteiger::ChargeResult
• charges::gasteiger::GasteigerConfig
• charges::gasteiger::GasteigerParams
• charges_eeq::EeqChargeResult
• charges_eeq::EeqConfig
• charges_eeq::EeqEnergyResult
• charges_eeq::EeqParams
• clustering::ClusterResult
• conformer::DistanceRestraint
• dipole::dipole::DipoleResult
• dispersion::D4Config
• dispersion::D4Params
• dispersion::D4Result
• distgeom::embedding::MinstdRand
• distgeom::embedding::Mt19937
• distgeom::parallel::ParallelBoundsConfig
• distgeom::parallel::ParallelBoundsResult
• distgeom::validation::TetrahedralCenter
• dos::dos::DosResult
• dos::multi_method::MultiMethodDosResult
• dynamics::MdFrame
• dynamics::MdTrajectory
• dynamics::NebImage
• dynamics::NebPathResult
• eht::band_structure::BandStructure
• eht::band_structure::BandStructureConfig
• eht::band_structure::KPoint
• eht::basis::AtomicOrbital
• eht::basis::GaussianPrimitive
• eht::basis::SlaterOrbital
• eht::gradients::EhtGradient
• eht::gradients::EhtOptConfig
• eht::gradients::EhtOptResult
• eht::marching_cubes::DualPhaseMesh
• eht::marching_cubes::IsosurfaceMesh
• eht::params::EhtParams
• eht::params::EhtSupport
• eht::params::OrbitalDef
• eht::solver::EhtResult
• eht::volume::VolumeSlab
• eht::volume::VolumetricGrid
• esp::esp::CubeFile
• esp::esp::EspGrid
• forcefield::bounds_ff::ChiralSet
• forcefield::bounds_ff::EmbedTorsion
• forcefield::dg_terms::ChiralViolation
• forcefield::dg_terms::DistanceViolation
• forcefield::energy::FFParams
• forcefield::etkdg_3d::AngleConstraint
• forcefield::etkdg_3d::DistConstraint
• forcefield::etkdg_3d::Etkdg3DFF
• forcefield::etkdg_3d::M6TorsionContrib
• forcefield::etkdg_3d::UFFInversionContrib
• forcefield::etkdg_lite::M6Params
• forcefield::mmff94::Mmff94AngleBend
• forcefield::mmff94::Mmff94BondStretch
• forcefield::mmff94::Mmff94BufferedVanDerWaals
• forcefield::mmff94::Mmff94Builder
• forcefield::mmff94::Mmff94Torsion
• forcefield::params::UffAtomParams
• forcefield::torsion_scan::RotatableBond
• forcefield::traits::MolecularForceField
• forcefield::uff::UffAngleBend
• forcefield::uff::UffHarmonicBondStretch
• forcefield::uff::UffInversion
• forcefield::uff::UffLennardJones
• forcefield::uff::UffTorsion
• gpu::aligned_types::GpuAtom
• gpu::aligned_types::GpuBasisFunction
• gpu::aligned_types::GpuDenseMatrix
• gpu::aligned_types::GpuGaussianPrimitive
• gpu::aligned_types::GpuMatrixParams
• gpu::aligned_types::GpuScfParams
• gpu::backend_report::GpuActivationReport
• gpu::backend_report::IsosurfaceReport
• gpu::backend_report::OrbitalGridReport
• gpu::buffer_manager::BufferManager
• gpu::buffer_manager::ManagedBuffer
• gpu::buffer_manager::ScfBufferPlan
• gpu::context::ComputeBindingDescriptor
• gpu::context::ComputeCapabilities
• gpu::context::ComputeDispatchDescriptor
• gpu::context::ComputeDispatchResult
• gpu::context::GpuContext
• gpu::isosurface::IsosurfaceConfig
• gpu::isosurface::OrbitalIsosurface
• gpu::marching_cubes::McOutput
• gpu::memory_budget::GpuMemoryBudget
• gpu::memory_budget::GpuMemoryLimits
• gpu::memory_budget::OrbitalGridMemoryEstimate
• gpu::memory_budget::PairwiseMemoryEstimate
• gpu::mmff94_gpu::Mmff94GpuResult
• gpu::one_electron_gpu::OneElectronResult
• gpu::orbital_grid::GridParams
• gpu::orbital_grid::OrbitalGrid
• gpu::pipeline_coordinator::PipelineCoordinator
• gpu::pipeline_coordinator::PipelinePlan
• gpu::pipeline_coordinator::PipelineStep
• gpu::shader_registry::ShaderDescriptor
• graph::Atom
• graph::Bond
• graph::Molecule
• graph::NodeIndex
• hf::api::Hf3cResult
• hf::api::HfConfig
• hf::basis::BasisSet
• hf::basis::Shell
• hf::cis::CisResult
• hf::cis::Excitation
• hf::cisd::CisdExcitation
• hf::cisd::CisdResult
• hf::d3::D3Result
• hf::scf::ScfConfig
• hf::scf::ScfResult
• hf::scf_trait::HfScfSolver
• hf::scf_trait::Pm3ScfSolver
• hf::scf_trait::ScfConvergenceConfig
• hf::scf_trait::ScfOutput
• hf::scf_trait::XtbScfSolver
• ir::peak_assignment::AssignmentResult
• ir::peak_assignment::FunctionalGroupMatch
• ir::peak_assignment::GroupFrequency
• ir::peak_assignment::PeakAssignment
• ir::vibrations::IrPeak
• ir::vibrations::IrSpectrum
• ir::vibrations::Thermochemistry
• ir::vibrations::VibrationalAnalysis
• ir::vibrations::VibrationalMode
• materials::assembly::CrystalAtom
• materials::assembly::CrystalStructure
• materials::assembly::Topology
• materials::cell::CellParameters
• materials::cell::PorosityResult
• materials::cell::PowderXrdResult
• materials::cell::SpaceGroup
• materials::cell::SymmetryOperation
• materials::cell::UnitCell
• materials::geometry_opt::FrameworkOptConfig
• materials::geometry_opt::FrameworkOptResult
• materials::sbu::ConnectionPoint
• materials::sbu::Sbu
• materials::space_groups::SpaceGroup
• materials::space_groups::SymmetryOp
• mesh::OrbitalMeshResult
• ml::advanced_models::CrossValidationResult
• ml::advanced_models::GradientBoosting
• ml::advanced_models::GradientBoostingConfig
• ml::advanced_models::IsotonicCalibrator
• ml::advanced_models::RandomForest
• ml::advanced_models::RandomForestConfig
• ml::advanced_models::TreeConfig
• ml::descriptors::Descriptors3D
• ml::descriptors::MolecularDescriptors
• ml::ensemble::EnsembleResult
• ml::ensemble::VeberResult
• ml::getaway::GetawayDescriptors
• ml::models::LipinskiResult
• ml::models::MlPropertyResult
• ml::models::PredictionUncertainty
• ml::pharmacophore::PharmFeature
• ml::pharmacophore::PharmacophoreFingerprint
• ml::rdf_descriptors::RdfDescriptors
• ml::whim::WhimDescriptors
• nmr::coupling::JCoupling
• nmr::coupling::KarplusParams
• nmr::hose::HoseCode
• nmr::hose::HoseShiftLookup
• nmr::shifts::ChemicalShift
• nmr::shifts::NmrShiftResult
• nmr::shifts::NucleusShiftSeries
• nmr::spectrum::NmrPeak
• nmr::spectrum::NmrSpectrum
• nmr::spectrum::PeakIntegration
• optimization::bfgs::RustBfgsEngine
• periodic::HapticInteraction
• periodic::HapticityAnalysis
• periodic::PeriodicBond
• periodic::PeriodicMolecule
• pm3::gradients::Pm3GradientResult
• pm3::params::Pm3Params
• pm3::solver::Pm3Result
• population::npa::NaturalConfig
• population::npa::NboBond
• population::npa::NboLonePair
• population::npa::NboResult
• population::npa::NpaResult
• population::population::BondOrderEntry
• population::population::BondOrderResult
• population::population::PopulationResult
• reactivity::CondensedFukuiAtom
• reactivity::EmpiricalPkaResult
• reactivity::EmpiricalPkaSite
• reactivity::FrontierDescriptors
• reactivity::FukuiDescriptors
• reactivity::ReactivityRanking
• reactivity::ReactivitySiteScore
• reactivity::StdaExcitation
• reactivity::StdaUvVisSpectrum
• reactivity::UffHeuristicEnergy
• reactivity::UvVisPeak
• reactivity::UvVisSpectrum
• rings::ecfp::ECFPFingerprint
• rings::sssr::RingInfo
• rings::sssr::SssrResult
• scf::basis::BasisFunction
• scf::basis::BasisSet
• scf::basis::ContractedShell
• scf::basis::GaussianPrimitive
• scf::core_matrices::CoreMatrices
• scf::diis::DiisAccelerator
• scf::gradients::GradientResult
• scf::mulliken::MullikenResult
• scf::scf_loop::ScfConfig
• scf::two_electron::TwoElectronIntegrals
• scf::types::IrResult
• scf::types::MolecularSystem
• scf::types::ScfResult
• scf::validation::ComparisonResult
• smarts::SmartsAtom
• smarts::SmartsBond
• smarts::SmartsPattern
• smiles::SmilesParser
• smirks::BondChange
• smirks::SmirksResult
• smirks::SmirksTransform
• solvation::GbSolvation
• solvation::NonPolarSolvation
• solvation_alpb::AlpbBornRadii
• solvation_alpb::AlpbConfig
• solvation_alpb::AlpbResult
• spectroscopy::NmrShieldingResult
• spectroscopy::ScfInput
• spectroscopy::ShieldingTensor
• spectroscopy::SpectroscopyResult
• spectroscopy::StdaConfig
• spectroscopy::TransitionInfo
• spectroscopy::hessian::HessianResult
• spectroscopy::ir_intensities::IrConfig
• spectroscopy::ir_intensities::IrPeak
• spectroscopy::transition_dipoles::DipoleIntegrals
• stereo::AtropisomericAxis
• stereo::DoubleBondStereo
• stereo::HelicalChirality
• stereo::ProchiralCenter
• stereo::StereoAnalysis
• stereo::StereoAtomDescriptor
• stereo::StereoBondDescriptor
• stereo::StereoDescriptors
• stereo::Stereocenter
• surface::sasa::SasaResult
• topology::MetalCoordinationCenter
• topology::TopologyAnalysisResult
• transport::arrow::ColumnSchema
• transport::arrow::Float64Column
• transport::arrow::Int32Column
• transport::arrow::RecordBatch
• transport::arrow::Uint8Column
• transport::chunked::ChunkedIterator
• transport::chunked::DataChunk
• transport::worker::WorkerResult
• transport::worker::WorkerTask
• xtb::gfn1::Gfn1Result
• xtb::gfn1::Gfn1ShellParams
• xtb::gfn2::Gfn2Result
• xtb::gradients::XtbGradientResult
• xtb::params::XtbParams
• xtb::solver::XtbResult

Enums

• ElectronicWorkflowResult
• MethodComparisonPayload
• MethodComparisonStatus
• PropertyRequest
• ScientificMethod
• ani::nn::Activation
• dos::multi_method::DosMethod
• dynamics::MdBackend
• eht::params::SupportLevel
• forcefield::mmff94::Mmff94AtomType
• forcefield::mmff94::Mmff94Variant
• gpu::backend_report::GpuActivationState
• gpu::buffer_manager::BufferRole
• gpu::context::ComputeBindingKind
• gpu::context::UniformValue
• gpu::memory_budget::MemoryError
• gpu::pipeline_coordinator::DispatchShape
• gpu::pipeline_coordinator::StepDecision
• gpu::shader_registry::GpuTier
• graph::BondOrder
• graph::BondStereo
• graph::ChiralType
• graph::Hybridization
• hf::basis::ShellType
• ir::hessian::HessianMethod
• ir::vibrations::BroadeningType
• materials::geometry_opt::OptMethod
• materials::sbu::CoordinationGeometry
• materials::space_groups::CrystalSystem
• materials::space_groups::LatticeType
• mesh::MeshMethod
• ml::advanced_models::ModelType
• ml::advanced_models::TreeNode
• ml::pharmacophore::PharmFeatureType
• ml::whim::WhimWeighting
• nmr::nucleus::NmrNucleus
• reactivity::BroadeningType
• scf::extended_basis::BasisSetType
• smarts::AtomQuery
• smarts::BondQuery
• topology::CoordinationGeometryGuess
• transport::arrow::DataType
• transport::chunked::ChunkKind
• transport::worker::TaskKind

Traits

• distgeom::embedding::DistGeomRng
• forcefield::traits::ForceFieldContribution
• hf::scf_trait::ScfSolver

Functions

• alignment::kabsch::align_coordinates
• alignment::kabsch::align_quaternion
• alignment::kabsch::compute_rmsd
• analyze_graph_features
• analyze_stereo
• ani::aev::compute_aevs
• ani::aev_params::default_ani2x_params
• ani::aev_params::species_index
• ani::ani_tm::compute_aevs_tm
• ani::ani_tm::default_ani_tm_params
• ani::ani_tm::is_ani_tm_supported
• ani::ani_tm::make_tm_test_models
• ani::ani_tm::species_index_tm
• ani::api::compute_ani
• ani::api::compute_ani_batch
• ani::api::compute_ani_test
• ani::cutoff::cosine_cutoff
• ani::cutoff::cosine_cutoff_deriv
• ani::gradients::compute_forces
• ani::weights::load_weights
• ani::weights::make_test_model
• ani::weights::save_weights
• assemble_framework
• butina_cluster
• canonical_smiles::to_canonical_smiles
• charges::gasteiger::gasteiger_marsili_charges
• charges::gasteiger::gasteiger_marsili_charges_configured
• charges::gasteiger::get_gasteiger_params
• charges_eeq::compute_eeq_charges
• charges_eeq::compute_eeq_energy
• charges_eeq::compute_eeq_gradient
• charges_eeq::fractional_coordination
• charges_eeq::get_eeq_params
• clustering::butina_cluster
• clustering::compute_rmsd_matrix
• clustering::compute_rmsd_matrix_parallel
• clustering::filter_diverse_conformers
• compare_methods
• compute_ani
• compute_ani_with_models
• compute_bond_orders
• compute_charges
• compute_charges_configured
• compute_dipole
• compute_dos
• compute_ecfp
• compute_ecfp_batch
• compute_eht_or_uff_fallback
• compute_empirical_pka
• compute_ensemble_j_couplings
• compute_esp
• compute_esp_grid
• compute_frontier_descriptors
• compute_fukui_descriptors
• compute_gb_solvation
• compute_giao_nmr
• compute_giao_nmr_configured
• compute_hf3c
• compute_hose_codes
• compute_ir_spectrum
• compute_ir_spectrum_broadened
• compute_md_trajectory
• compute_md_trajectory_nvt
• compute_ml_descriptors
• compute_mmff94_energy
• compute_nmr_spectrum
• compute_nmr_spectrum_with_coords
• compute_nonpolar_solvation
• compute_orbital_mesh
• compute_pm3
• compute_pm3_gradient
• compute_population
• compute_reactivity_ranking
• compute_rmsd
• compute_rmsd_matrix
• compute_sasa
• compute_simplified_neb_path
• compute_sssr
• compute_stda_uvvis
• compute_tanimoto
• compute_topology
• compute_tpsa
• compute_uff_energy
• compute_uff_energy_with_aromatic_heuristics
• compute_uv_vis_spectrum
• compute_vibrational_analysis
• compute_vibrational_analysis_uff
• compute_xtb
• compute_xtb_gradient
• conformer::compute_total_bounds_energy_f64
• conformer::generate_3d_conformer
• conformer::generate_3d_conformer_best_of_k
• conformer::generate_3d_conformer_from_smiles
• conformer::generate_3d_conformer_restrained
• conformer::generate_3d_conformer_with_torsions
• create_unit_cell
• dipole::dipole::compute_dipole
• dipole::dipole::compute_dipole_from_eht
• dispersion::c8_from_c6
• dispersion::compute_d4_energy
• dispersion::compute_d4_gradient
• dispersion::d4_coordination_number
• dispersion::dynamic_c6
• dispersion::get_c6_reference
• dispersion::get_d4_params
• distgeom::bounds::calculate_bounds_matrix
• distgeom::bounds::calculate_bounds_matrix_opts
• distgeom::bounds::get_bond_length
• distgeom::bounds::smooth_bounds_matrix
• distgeom::bounds::triangle_smooth
• distgeom::bounds::triangle_smooth_tol
• distgeom::chirality::calc_chiral_volume
• distgeom::chirality::calc_chiral_volume_f64
• distgeom::chirality::identify_chiral_sets
• distgeom::embedding::compute_initial_coords_nalgebra
• distgeom::embedding::compute_initial_coords_nalgebra_f64
• distgeom::embedding::compute_initial_coords_rdkit
• distgeom::embedding::compute_metric_matrix
• distgeom::embedding::generate_3d_coordinates
• distgeom::embedding::generate_nd_coordinates
• distgeom::embedding::generate_smart_coordinates
• distgeom::embedding::pick_etkdg_distances
• distgeom::embedding::pick_random_distances
• distgeom::embedding::pick_rdkit_distances
• distgeom::embedding::power_eigen_solver
• distgeom::parallel::compute_bounds_parallel
• distgeom::parallel::floyd_warshall_cpu
• distgeom::parallel::floyd_warshall_parallel
• distgeom::parallel::smooth_bounds_gpu
• distgeom::validation::check_chiral_centers
• distgeom::validation::check_double_bond_geometry
• distgeom::validation::check_planarity
• distgeom::validation::check_tetrahedral_centers
• distgeom::validation::find_sssr_pub
• distgeom::validation::identify_tetrahedral_centers
• distgeom::validation::perturb_if_planar
• dos::dos::compute_dos
• dos::dos::compute_dos_parallel
• dos::dos::compute_pdos
• dos::dos::compute_pdos_parallel
• dos::dos::dos_mse
• dos::dos::export_dos_json
• dos::multi_method::compute_dos_multimethod
• dynamics::atomic_mass_amu
• dynamics::compute_backend_energy_and_gradients
• dynamics::compute_simplified_neb_path
• dynamics::simulate_nose_hoover
• dynamics::simulate_velocity_verlet
• dynamics::simulate_velocity_verlet_uff
• dynamics::trajectory_to_xyz
• eht::band_structure::compute_band_structure
• eht::basis::build_basis
• eht::basis::gaussian_cartesian_norm
• eht::basis::gaussian_cartesian_value
• eht::basis::gaussian_p_value
• eht::basis::gaussian_s_value
• eht::basis::orbital_cartesian_terms
• eht::basis::sto3g_expansion
• eht::gradients::compute_eht_gradient
• eht::gradients::optimize_geometry_eht
• eht::hamiltonian::build_hamiltonian
• eht::marching_cubes::compute_angle_weighted_normals
• eht::marching_cubes::flip_normals_outward
• eht::marching_cubes::marching_cubes
• eht::marching_cubes::marching_cubes_dual
• eht::marching_cubes::mesh_to_interleaved
• eht::marching_cubes::simplify_mesh
• eht::overlap::build_overlap_matrix
• eht::params::analyze_eht_support
• eht::params::get_params
• eht::params::is_transition_metal
• eht::params::num_basis_functions
• eht::params::support_level_for_element
• eht::solver::solve_eht
• eht::solver::solve_generalized_eigenproblem
• eht::volume::compute_grid_extents
• eht::volume::evaluate_density_on_grid
• eht::volume::evaluate_orbital_on_grid
• eht::volume::evaluate_orbital_on_grid_chunked
• eht::volume::evaluate_orbital_on_grid_parallel
• embed
• embed_batch
• embed_diverse
• esp::esp::compute_esp_grid
• esp::esp::compute_esp_grid_parallel
• esp::esp::esp_color_map
• esp::esp::esp_grid_to_colors
• esp::esp::export_cube
• esp::esp::read_cube
• etkdg::calculate_dihedral_angle
• etkdg::calculate_torsion_penalty
• forcefield::atom_typer::assign_uff_type
• forcefield::atom_typer::is_atom_aromatic
• forcefield::bounds_ff::bfgs::minimize_bfgs_rdkit
• forcefield::bounds_ff::energy::bounds_violation_energy
• forcefield::bounds_ff::energy::bounds_violation_energy_basin
• forcefield::bounds_ff::energy::bounds_violation_gradient
• forcefield::bounds_ff::energy::bounds_violation_gradient_basin
• forcefield::bounds_ff::energy::chiral_violation_energy
• forcefield::bounds_ff::energy::chiral_violation_energy_f64
• forcefield::bounds_ff::energy::chiral_violation_gradient
• forcefield::bounds_ff::energy::chiral_violation_gradient_f64
• forcefield::bounds_ff::energy::collect_embed_torsions
• forcefield::bounds_ff::lbfgs::minimize_bounds_lbfgs
• forcefield::bounds_ff::lbfgs::minimize_bounds_lbfgs_ex
• forcefield::bounds_ff::lbfgs::minimize_bounds_lbfgs_full
• forcefield::bounds_ff::lbfgs::minimize_bounds_with_torsions
• forcefield::bounds_ff::lbfgs::minimize_embedding_lbfgs
• forcefield::builder::build_uff_force_field
• forcefield::energy::angle_bend_energy
• forcefield::energy::bond_stretch_energy
• forcefield::energy::bounds_energy
• forcefield::energy::calculate_total_energy
• forcefield::energy::chirality_energy
• forcefield::energy::distance_constraint_energy
• forcefield::energy::oop_energy
• forcefield::energy::torsion_params
• forcefield::energy::torsional_energy
• forcefield::energy::uff_vdw_params
• forcefield::energy::vdw_energy
• forcefield::etkdg_3d::builder::build_etkdg_3d_ff
• forcefield::etkdg_3d::builder::build_etkdg_3d_ff_with_torsions
• forcefield::etkdg_3d::energy::etkdg_3d_energy
• forcefield::etkdg_3d::energy::etkdg_3d_energy_f64
• forcefield::etkdg_3d::energy::planarity_check_energy
• forcefield::etkdg_3d::energy::planarity_check_energy_f64
• forcefield::etkdg_3d::energy::uff_inversion_energy_only
• forcefield::etkdg_3d::gradient::etkdg_3d_gradient
• forcefield::etkdg_3d::gradient::etkdg_3d_gradient_f64
• forcefield::etkdg_3d::optimizer::correct_torsion_angles
• forcefield::etkdg_3d::optimizer::minimize_etkdg_3d
• forcefield::etkdg_3d::optimizer::minimize_etkdg_3d_bfgs
• forcefield::etkdg_3d::optimizer::minimize_etkdg_3d_with_ff
• forcefield::etkdg_lite::calc_torsion_energy_m6
• forcefield::etkdg_lite::calc_torsion_grad_m6
• forcefield::etkdg_lite::infer_etkdg_parameters
• forcefield::gradients::analytical_grad_angle
• forcefield::gradients::analytical_grad_bond
• forcefield::gradients::analytical_grad_bounds
• forcefield::gradients::analytical_grad_distance_constraint
• forcefield::gradients::analytical_grad_oop
• forcefield::gradients::analytical_grad_torsion
• forcefield::gradients::compute_analytical_gradient
• forcefield::minimizer::calculate_rmsd_kabsch
• forcefield::minimizer::minimize_energy_lbfgs
• forcefield::mmff94::assign_all_mmff94_types
• forcefield::mmff94::assign_mmff94_type
• forcefield::mmff94::assign_mmff94_type_smarts
• forcefield::mmff94::validate_gradients
• forcefield::params::get_uff_angle_force_constant
• forcefield::params::get_uff_bond_force_constant
• forcefield::params::get_uff_bond_length
• forcefield::params::get_uff_params
• forcefield::params::get_uff_torsion_params
• forcefield::torsion_scan::compute_dihedral
• forcefield::torsion_scan::find_rotatable_bonds
• forcefield::torsion_scan::optimize_torsions_bounds
• forcefield::torsion_scan::optimize_torsions_greedy
• forcefield::torsion_scan::optimize_torsions_monte_carlo_bounds
• forcefield::torsion_scan::rotate_atoms
• forcefield::torsion_scan::simulated_annealing_torsion_search
• forcefield::torsion_scan::snap_torsions_to_preferred
• forcefield::torsion_scan::systematic_rotor_search
• forcefield::torsion_scan::torsional_sampling_diverse
• get_eht_support
• get_system_capabilities
• get_system_method_plan
• gpu::alpb_born_gpu::compute_born_radii_gpu
• gpu::ani_aev_gpu::compute_radial_aev_gpu
• gpu::context::bytes_to_f32_vec
• gpu::context::bytes_to_f64_vec_from_f32
• gpu::context::ceil_div_u32
• gpu::context::f32_slice_to_bytes
• gpu::context::pack_uniform_values
• gpu::context::pack_vec3_positions_f32
• gpu::d4_dispersion_gpu::compute_d4_energy_gpu
• gpu::density_grid_gpu::evaluate_density_gpu
• gpu::density_grid_gpu::evaluate_density_with_report
• gpu::eeq_gpu::build_eeq_coulomb_gpu
• gpu::eeq_gpu::compute_eeq_charges_gpu
• gpu::esp_grid_gpu::compute_esp_grid_gpu
• gpu::esp_grid_gpu::compute_esp_grid_with_report
• gpu::fock_build_gpu::build_fock_gpu
• gpu::gamma_matrix_gpu::build_gamma_gpu
• gpu::hct_born_gpu::compute_hct_born_radii_gpu
• gpu::isosurface::estimate_mesh_complexity
• gpu::isosurface::generate_homo_isosurface
• gpu::isosurface::generate_lumo_isosurface
• gpu::isosurface::generate_orbital_isosurface
• gpu::marching_cubes::marching_cubes_cpu
• gpu::marching_cubes::marching_cubes_gpu
• gpu::marching_cubes::marching_cubes_with_report
• gpu::marching_cubes::smooth_mesh_normals
• gpu::mmff94_gpu::compute_mmff94_nonbonded_cpu
• gpu::one_electron_gpu::compute_one_electron_gpu
• gpu::orbital_grid::evaluate_density_cpu
• gpu::orbital_grid::evaluate_orbital_cpu
• gpu::orbital_grid::evaluate_orbital_with_report
• gpu::pipeline_coordinator::orbital_visualization_pipeline
• gpu::shader_registry::find_shader
• gpu::shader_registry::shader_catalogue_report
• gpu::shader_registry::shaders_by_tier
• gpu::two_electron_gpu::compute_eris_gpu
• graph::atom_in_ring
• graph::bond_in_ring_of_size
• graph::get_corrected_ideal_angle
• graph::get_covalent_radius
• graph::get_ideal_angle
• graph::get_vdw_radius
• graph::min_path_excluding
• graph::min_path_excluding2
• hf::api::solve_hf3c
• hf::api::solve_hf3c_batch
• hf::basis::ao_to_atom_map
• hf::basis::build_sto3g_basis
• hf::cis::compute_cis
• hf::cis::compute_cis_with_dipole
• hf::cisd::compute_cisd
• hf::d3::compute_d3_energy
• hf::fock::build_fock
• hf::fock::electronic_energy
• hf::fock::nuclear_repulsion
• hf::gcp::compute_gcp
• hf::integrals::compute_eris
• hf::integrals::eri_index
• hf::integrals::get_eri
• hf::nuclear::boys_function
• hf::nuclear::compute_nuclear_matrix
• hf::overlap_kin::compute_kinetic_matrix
• hf::overlap_kin::compute_overlap_matrix
• hf::scf::solve_scf
• hf::srb::compute_srb
• ir::hessian::compute_numerical_hessian
• ir::hessian::compute_numerical_hessian_parallel
• ir::hessian::compute_semianalytical_hessian
• ir::hessian::compute_semianalytical_hessian_parallel
• ir::hessian::compute_uff_analytical_hessian
• ir::hessian::compute_uff_analytical_hessian_parallel
• ir::peak_assignment::assign_peaks
• ir::vibrations::compute_ir_spectrum
• ir::vibrations::compute_ir_spectrum_with_broadening
• ir::vibrations::compute_vibrational_analysis
• ir::vibrations::compute_vibrational_analysis_uff
• materials::assembly::assemble_framework
• materials::cell::apply_symmetry
• materials::cell::compute_porosity
• materials::cell::expand_by_symmetry
• materials::cell::get_space_group
• materials::cell::simulate_powder_xrd
• materials::geometry_opt::cart_to_frac
• materials::geometry_opt::frac_to_cart
• materials::geometry_opt::optimize_framework
• materials::space_groups::all_space_groups
• materials::space_groups::crystal_system_for_number
• materials::space_groups::space_group_by_number
• materials::space_groups::space_group_by_symbol
• mesh::compute_orbital_mesh
• ml::advanced_models::build_tree
• ml::advanced_models::cross_validate
• ml::advanced_models::train_gradient_boosting
• ml::advanced_models::train_random_forest
• ml::descriptors::compute_3d_descriptors
• ml::descriptors::compute_descriptors
• ml::ensemble::compute_tpsa
• ml::ensemble::predict_ensemble
• ml::getaway::compute_getaway
• ml::models::predict_properties
• ml::pharmacophore::compute_pharmacophore_fingerprint
• ml::pharmacophore::detect_features
• ml::pharmacophore::pharmacophore_tanimoto
• ml::rdf_descriptors::compute_rdf
• ml::whim::compute_whim
• nmr::coupling::ensemble_averaged_j_couplings
• nmr::coupling::ensemble_averaged_j_couplings_parallel
• nmr::coupling::predict_j_couplings
• nmr::hose::generate_hose_codes
• nmr::hose::predict_shift_from_hose
• nmr::shifts::predict_chemical_shifts
• nmr::shifts::predict_chemical_shifts_for_nucleus
• nmr::spectrum::compute_nmr_spectrum
• nmr::spectrum::compute_nmr_spectrum_for_shifts
• parse
• periodic::build_periodic_molecule
• periodic::detect_hapticity
• pm3::gradients::compute_pm3_gradient
• pm3::params::count_pm3_electrons
• pm3::params::get_pm3_params
• pm3::params::is_pm3_supported
• pm3::params::num_pm3_basis_functions
• pm3::solver::solve_pm3
• population::npa::compute_nbo
• population::npa::compute_npa
• population::population::compute_bond_orders
• population::population::compute_population
• population::population::lowdin_charges
• population::population::mulliken_charges
• predict_ensemble
• predict_ml_properties
• predict_nmr_couplings
• predict_nmr_shifts
• predict_nmr_shifts_for_nucleus
• reactivity::apply_aromatic_uff_correction
• reactivity::compute_frontier_descriptors
• reactivity::compute_fukui_descriptors
• reactivity::compute_stda_uvvis_spectrum
• reactivity::compute_uv_vis_like_spectrum
• reactivity::estimate_empirical_pka
• reactivity::rank_reactivity_sites
• rings::ecfp::compute_ecfp
• rings::ecfp::compute_ecfp_batch
• rings::ecfp::compute_tanimoto
• rings::sssr::compute_sssr
• scf::basis::valence_electrons
• scf::core_matrices::nuclear_repulsion_energy
• scf::density_matrix::build_density_matrix
• scf::density_matrix::build_density_matrix_fon
• scf::density_matrix::density_rms_change
• scf::density_matrix::electron_count
• scf::energy::electronic_energy
• scf::energy::one_electron_energy
• scf::energy::total_energy
• scf::energy::two_electron_energy
• scf::extended_basis::build_basis_set
• scf::fock_matrix::build_fock_dftb
• scf::fock_matrix::build_fock_matrix
• scf::fock_matrix::build_gamma_matrix
• scf::gaussian_integrals::boys_function
• scf::gaussian_integrals::distance_squared
• scf::gaussian_integrals::gaussian_product_center
• scf::gaussian_integrals::overlap_1d
• scf::gaussian_integrals::overlap_1d_direct
• scf::gaussian_integrals::overlap_primitive
• scf::gaussian_integrals::overlap_ss
• scf::gradients::energy_weighted_density
• scf::gradients::nuclear_repulsion_gradient
• scf::gradients::numerical_gradient
• scf::kinetic_matrix::build_kinetic_matrix
• scf::mulliken::lowdin_analysis
• scf::mulliken::mulliken_analysis
• scf::nuclear_matrix::build_nuclear_matrix
• scf::orthogonalization::back_transform
• scf::orthogonalization::lowdin_orthogonalization
• scf::orthogonalization::transform_to_orthogonal
• scf::overlap_matrix::build_overlap_matrix
• scf::scf_loop::run_scf
• scf::scf_loop::run_scf_hardened
• scf::validation::check_positive_definite
• scf::validation::check_symmetry
• scf::validation::compare_matrices
• scf::validation::validate_overlap_matrix
• search_conformers_with_uff
• smarts::has_substruct_match
• smarts::has_substruct_match_batch_parallel
• smarts::parse_smarts
• smarts::precompute_ring_info
• smarts::substruct_match
• smarts::substruct_match_batch
• smarts::substruct_match_batch_parallel
• smarts::substruct_match_with_ring_info
• smarts::torsion_matcher::match_experimental_torsions
• smirks::apply_smirks
• smirks::parse_smirks
• solvation::compute_born_radii
• solvation::compute_gb_solvation
• solvation::compute_nonpolar_solvation
• solvation_alpb::compute_alpb_solvation
• solvation_alpb::compute_born_radii
• solvation_alpb::gb_kernel
• spectroscopy::compute_nmr_shieldings
• spectroscopy::compute_nmr_shieldings_for_nucleus
• spectroscopy::compute_stda
• spectroscopy::hessian::atomic_mass
• spectroscopy::hessian::compute_hessian
• spectroscopy::hessian::compute_hessian_parallel
• spectroscopy::ir_intensities::compute_ir_intensities
• spectroscopy::shieldings_to_shifts
• spectroscopy::transition_dipoles::compute_dipole_integrals
• spectroscopy::transition_dipoles::oscillator_strength
• spectroscopy::transition_dipoles::transform_to_mo
• spectroscopy::transition_dipoles::transition_dipole_from_ci_vector
• stereo::analyze_stereo
• stereo::stereo_descriptors
• surface::sasa::compute_sasa
• surface::sasa::compute_sasa_parallel
• surface::sasa::vdw_radius
• to_canonical_smiles
• topology::analyze_topology
• transport::arrow::pack_conformers
• transport::arrow::pack_dos
• transport::arrow::pack_esp_grid
• transport::chunked::chunk_coordinates
• transport::chunked::chunk_dos
• transport::chunked::chunk_esp_grid
• transport::worker::estimate_workers
• transport::worker::merge_results
• transport::worker::split_batch
• version
• xtb::gfn1::solve_gfn1
• xtb::gfn2::solve_gfn2
• xtb::gradients::compute_xtb_gradient
• xtb::params::count_xtb_electrons
• xtb::params::get_xtb_params
• xtb::params::is_xtb_supported
• xtb::params::num_xtb_basis_functions
• xtb::solver::solve_xtb

Type Aliases

• materials::geometry_opt::EnergyForceFn

Constants

• ani::aev_params::ANI_ELEMENTS
• ani::aev_params::N_SPECIES
• ani::ani_tm::ANI_TM_ELEMENTS
• ani::ani_tm::N_SPECIES_TM
• distgeom::validation::MAX_MINIMIZED_E_PER_ATOM
• eht::params::DEFAULT_K
• gpu::alpb_born_gpu::ALPB_BORN_RADII_SHADER
• gpu::ani_aev_gpu::ANI_RADIAL_AEV_SHADER
• gpu::d4_dispersion_gpu::D4_DISPERSION_SHADER
• gpu::density_grid_gpu::DENSITY_GRID_SHADER
• gpu::eeq_gpu::EEQ_COULOMB_SHADER
• gpu::esp_grid_gpu::ESP_GRID_SHADER
• gpu::fock_build_gpu::FOCK_BUILD_SHADER
• gpu::gamma_matrix_gpu::GAMMA_MATRIX_SHADER
• gpu::hct_born_gpu::HCT_BORN_RADII_SHADER
• gpu::one_electron_gpu::ONE_ELECTRON_SHADER
• gpu::orbital_grid::ORBITAL_GRID_SHADER
• gpu::shader_registry::ALL_SHADERS
• gpu::shader_registry::SHADER_ALPB_BORN_RADII
• gpu::shader_registry::SHADER_CPM_COULOMB
• gpu::shader_registry::SHADER_D4_DISPERSION
• gpu::shader_registry::SHADER_DENSITY_GRID
• gpu::shader_registry::SHADER_EEQ_COULOMB
• gpu::shader_registry::SHADER_ESP_GRID
• gpu::shader_registry::SHADER_FOCK_BUILD
• gpu::shader_registry::SHADER_GAMMA_MATRIX
• gpu::shader_registry::SHADER_MARCHING_CUBES
• gpu::shader_registry::SHADER_ONE_ELECTRON
• gpu::shader_registry::SHADER_ORBITAL_GRID
• gpu::shader_registry::SHADER_TWO_ELECTRON
• gpu::shader_registry::SHADER_VECTOR_ADD
• gpu::two_electron_gpu::TWO_ELECTRON_SHADER
• hf::basis::ANG_TO_BOHR
• scf::constants::ANGSTROM_TO_BOHR
• scf::constants::BOHR_TO_ANGSTROM
• scf::constants::DIIS_SUBSPACE_SIZE
• scf::constants::EV_TO_HARTREE
• scf::constants::HARTREE_TO_EV
• scf::constants::HARTREE_TO_KCAL
• scf::constants::SCF_DENSITY_THRESHOLD
• scf::constants::SCF_ENERGY_THRESHOLD
• scf::constants::SCF_MAX_ITER
• smarts::torsion_data::TORSION_PREFS_MACROCYCLES
• smarts::torsion_data::TORSION_PREFS_SMALL_RINGS
• smarts::torsion_data::TORSION_PREFS_V2
• surface::sasa::DEFAULT_NUM_POINTS
• surface::sasa::DEFAULT_PROBE_RADIUS