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McUtils
Coordinerds
Conveniences
attached_zmatrix_fragment
canonicalize_internal
cartesian_to_zmatrix
chain_zmatrix
enumerate_zmatrices
extract_zmatrix_internals
format_zmatrix_string
functionalized_zmatrix
get_angle_dihedrals
get_angle_stretches
get_coordinate_label
get_dihedral_stretches
get_mode_labels
get_stretch_angle_dihedrals
get_stretch_angles
get_stretch_coordinate_system
is_coordinate_list_like
is_valid_coordinate
num_zmatrix_coords
parse_zmatrix_string
reindex_zmatrix
set_zmatrix_embedding
validate_zmatrix
zmatrix_embedding_coords
zmatrix_indices
zmatrix_to_cartesian
zmatrix_unit_convert
Conversions
convert_cartesian_to_zmatrix
convert_zmatrix_to_cartesians
CoordinateSystems
CommonCoordinateSystems
CartesianCoordinateSystem
CartesianCoordinateSystem3D
CartesianCoordinates1D
CartesianCoordinates2D
CartesianCoordinates3D
InternalCoordinateSystem
SphericalCoordinateSystem
SphericalCoordinates
ZMatrixCoordinateSystem
ZMatrixCoordinates
CompositeCoordinateSystems
CompositeCoordinateSystem
CompositeCoordinateSystemConverter
CoordinateSet
CoordinateSystem
BaseCoordinateSystem
CoordinateSystemError
CoordinateSystemConverter
CoordinateSystemConverters
SimpleCoordinateSystemConverter
GenericInternalCoordinateSystem
CartesianToGICSystemConverter
GICSystemToCartesianConverter
ZMatrixCoordinates
IterativeZMatrixCoordinateSystem
CartesianToIZSystemConverter
IZSystemToCartesianConverter
IterativeZMatrixCoordinates
CoordinateTransformations
AffineTransform
CoordinateTransform
RotationTransform
TransformationFunction
TranslationTransform
Generators
PrimitiveCoordinatePicker
enumerate_coordinate_sets
get_angle_dihedrals
get_angle_stretches
get_dihedral_stretches
get_fragment_coordinate_system
get_stretch_angle_dihedrals
get_stretch_angles
get_stretch_coordinate_system
Internals
InternalCoordinateType
InternalSpec
canonicalize_internal
coordinate_indices
coordinate_sign
find_internal
find_internal_conversion
get_canonical_internal_list
get_internal_cartesian_conversion
get_internal_distance_conversion
get_internal_triangles_and_dihedrons
internal_distance_convert
is_coordinate_list_like
is_valid_coordinate
permute_internals
validate_internals
Labels
coordinate_label
coordinate_sorting_key
get_coordinate_label
get_mode_labels
mode_type
sort_internal_coordinates
Pruning
prune_internal_coordinates
Redundant
PrimitiveCoordinatePicker
RedundantCoordinateGenerator
Symmetry
get_internal_permutation_symmetry_matrices
symmetrize_internals
ZMatrices
add_missing_zmatrix_bonds
attached_zmatrix_fragment
bond_graph_zmatrix
canonical_fragment_zmatrix
center_bound_zmatrix
chain_zmatrix
complex_zmatrix
enumerate_zmatrices
extract_zmatrix_internals
extract_zmatrix_values
format_zmatrix_string
functionalized_zmatrix
graph_backbone_zmatrix
num_zmatrix_coords
parse_zmatrix_string
reindex_zmatrix
segmented_complex_backbone_zmatrix
set_zmatrix_embedding
sort_complex_attachment_points
spoke_zmatrix
validate_zmatrix
zmatrix_embedding_coords
zmatrix_from_values
zmatrix_indices
zmatrix_unit_convert
Data
AtomData
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Devutils
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is_int
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is_list_like
is_missing
is_number
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GaussianImporter
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Orca
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RDKit
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format_tensor_element_table
format_zmatrix
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Numputils
AnalyticDerivs
angle_deriv
angle_vec
book_vec
cartesian_from_rad_derivatives
dihed_deriv
dihed_vec
dist_deriv
dist_vec
oop_vec
rock_deriv
rock_vec
rot_deriv
rot_deriv2
vec_angle_derivs
vec_norm_derivs
vec_sin_cos_derivs
CoordOps
angle_basis
angle_deriv
angle_expansion
angle_vec
arccos_deriv
arcsin_deriv
arctan_deriv
book_deriv
book_vec
cartesian_from_rad_derivatives
com_dist_deriv
com_pos_diff_deriv
combine_coordinate_deriv_expansions
combine_coordinate_inverse_expansions
cos_deriv
delocalized_internal_coordinate_transformation
dihed_deriv
dihed_expansion
dihed_vec
dihedral_completion_paths
dihedral_completions
dihedral_distance
dihedral_distance_converter
dihedral_from_distance
dihedral_from_distance_converter
dihedron_property
dihedron_property_function
dist_basis
dist_deriv
dist_expansion
dist_vec
internal_basis
internal_conversion_function
internal_coordinate_tensors
inverse_coordinate_solve
inverse_internal_coordinate_tensors
legendre_integer_coefficients
make_dihedron
make_triangle
metric_tensor
oop_deriv
oop_expansion
oop_vec
orientation_angle_deriv
orientation_deriv
orientation_expansion
orientation_vecs
relocalize_coordinate_transformation
rock_deriv
rock_vec
rot_deriv
rot_deriv2
rotation_expansion_from_axis_angle
sin_deriv
tan_deriv
tan_integer_coefficients
transform_cartesian_derivatives
transrot_deriv
transrot_expansion
transrot_vecs
triangle_area
triangle_completion_paths
triangle_completions
triangle_convert
triangle_converter
triangle_property
triangle_property_function
vec_angle_derivs
vec_norm_derivs
vec_sin_cos_derivs
wag_deriv
wag_expansion
wag_vec
CoordinateFrames
center_of_mass
eckart_embedding
eckart_permutation
inertia_tensors
inertial_frame_derivatives
moments_of_inertia
moments_of_inertia_expansion
remove_translation_rotations
translation_rotation_eigenvectors
translation_rotation_invariant_transformation
translation_rotation_projector
EulerSystem
euler_angles
euler_matrix
GeometricTransformations
AffineTransform
GeometricTransformation
RotationTransform
TransformationFunction
TranslationTransform
Geometry
arccos_deriv
arcsin_deriv
arctan_deriv
axis_rot_gen_deriv
cos_deriv
cot_deriv
dihedral_completion_paths
dihedral_completions
dihedral_distance
dihedral_distance_converter
dihedral_from_distance
dihedral_from_distance_converter
dihedron_is_complete
dihedron_property
dihedron_property_function
dihedron_property_specifiers
enumerate_dihedron_completions
enumerate_triangle_completions
make_dihedron
make_symbolic_dihedron
make_symbolic_triangle
make_triangle
sin_deriv
tan_deriv
triangle_area
triangle_completion_paths
triangle_completions
triangle_convert
triangle_converter
triangle_is_complete
triangle_property
triangle_property_function
triangle_property_specifiers
Misc
downcast_index_array
flatten_dtype
flatten_inds
infer_inds_dtype
infer_int_dtype
is_array_like
is_atomic
is_int
is_numeric
is_numeric_array_like
is_zero
recast_indices
recast_permutation
unflatten_dtype
Optimization
ConjugateGradientStepFinder
EigenvalueFollowingStepFinder
GradientDescentRotationGenerator
GradientDescentStepFinder
LineSearchRotationGenerator
NewtonStepFinder
NudgedElasticBandStepFinder
OperatorMatrixRotationGenerator
QuasiNewtonStepFinder
displacement_localizing_rotation_generator
iterative_chain_minimize
iterative_step_minimize
jacobi_maximize
PermutationOps
commutator_evaluate
commutator_terms
enumerate_permutations
levi_cevita_dot
levi_cevita_maps
levi_cevita_tensor
normalize_commutators
permutation_cycles
permutation_sign
SetOps
argsort
combination_indices
contained
difference
fast_first_nonzero
fast_first_zero
find
group_by
grouping_info
index_complement
index_mask
intersection
partial_sort
permutation_indices
split_by_regions
take_where_groups
unique
vector_ix
vector_take
vector_take_ix
Sparse
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TensorDerivatives
add_expansions
concatenate_expansions
inverse_transformation
levi_cevita_maps
levi_cevita_tensor
matdet_deriv
mateigh_deriv
matinv_deriv
matsqrt_deriv
nca_op_deriv
optimizing_transformation
orthogonalize_transformations
permutation_sign
renormalize_transformation
scalarinv_deriv
scalarpow_deriv
scalarprod_deriv
scale_expansion
shift_expansion
subtract_expansions
tensor_reexpand
tensordot_deriv
tensorops_deriv
tensorprod_deriv
vec_angle_deriv
vec_anglecos_deriv
vec_anglesin_deriv
vec_cross_deriv
vec_dihed_deriv
vec_norm_unit_deriv
vec_plane_angle_deriv
TransformationMatrices
TransformationTypes
affine_matrix
apply_symmetries
cartesian_transformation_from_data
extract_reflection_axis
extract_rotation_angle_axis
find_coordinate_matching_permutation
identify_cartesian_transformation_type
permutation_matrix
reflection_matrix
rotation_matrix
rotation_matrix_skew
skew_from_rotation_matrix
skew_symmetric_matrix
symmetry_permutation
symmetry_reduce
translation_matrix
view_matrix
youla_angles
youla_matrix
youla_skew_decomp
youla_skew_matrix
TransformationTransformations
merge_transformation_matrix
VectorOps
affine_multiply
apply_by_coordinates
apply_by_structures
apply_pointwise
block_array
block_broadcast_indices
cartesian_from_rad
diag_indices
dihedral_distance
dihedral_distance_converter
dihedral_from_distance
dihedral_from_distance_converter
distance_matrix
find_basis
frac_powh
fractional_power
identity_tensors
imaginary_symmetric_matrix_exp
imaginary_symmetric_matrix_log
integer_exponent
mat_vec_muls
matrix_transform_from_eigs
maximum_similarity_transformation
one_pad_vecs
orthogonal_projection_matrix
points_from_distance_matrix
polar_decomposition
polar_to_cartesian
project_onto
project_out
projection_matrix
pts_angles
pts_book_angles
pts_dihedrals
pts_normals
pts_norms
semisparse_tensordot
sylvester_solve
symmetric_matrix_exp
symmetric_matrix_log
symmetrize_array
triangle_area
triangle_convert
triangle_converter
unitarize_transformation
vec_angles
vec_apply_zero_threshold
vec_block_diag
vec_cos
vec_crosses
vec_dihedrals
vec_dots
vec_handle_zero_norms
vec_normalize
vec_norms
vec_outer
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vec_tensordot
Parallelizers
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