MolML
stable
Contents:
molml package
MolML
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Index
A
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B
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C
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D
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E
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F
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G
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I
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L
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M
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N
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R
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S
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T
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U
A
AtomKernel (class in molml.kernel)
ATTRIBUTES (molml.atom.BehlerParrinello attribute)
(molml.atom.LocalCoulombMatrix attribute)
(molml.atom.LocalEncodedAngle attribute)
(molml.atom.LocalEncodedBond attribute)
(molml.atom.Shell attribute)
(molml.crystal.EwaldSumMatrix attribute)
(molml.crystal.GenerallizedCrystal attribute)
(molml.crystal.SineMatrix attribute)
(molml.fragment.FragmentMap attribute)
(molml.kernel.AtomKernel attribute)
(molml.molecule.Autocorrelation attribute)
(molml.molecule.BagOfBonds attribute)
(molml.molecule.Connectivity attribute)
(molml.molecule.ConnectivityTree attribute)
(molml.molecule.CoulombMatrix attribute)
(molml.molecule.EncodedAngle attribute)
(molml.molecule.EncodedBond attribute)
Autocorrelation (class in molml.molecule)
B
BagOfBonds (class in molml.molecule)
BaseFeature (class in molml.base)
BehlerParrinello (class in molml.atom)
C
calculate_Theta() (molml.atom.BehlerParrinello method)
check_fit() (molml.base.BaseFeature method)
check_transformer() (molml.base.InputTypeMixin method)
compute_kernel() (molml.kernel.AtomKernel method)
connections (molml.utils.LazyValues attribute)
Connectivity (class in molml.molecule)
ConnectivityTree (class in molml.molecule)
convert_input() (molml.base.BaseFeature method)
(molml.crystal.GenerallizedCrystal method)
(molml.fragment.FragmentMap method)
coords (molml.utils.LazyValues attribute)
cosine_decay() (in module molml.utils)
CoulombMatrix (class in molml.molecule)
D
deslugify() (in module molml.utils)
E
elements (molml.utils.LazyValues attribute)
encode_values() (molml.base.EncodedFeature method)
EncodedAngle (class in molml.molecule)
EncodedBond (class in molml.molecule)
EncodedFeature (class in molml.base)
EwaldSumMatrix (class in molml.crystal)
F
f_c() (molml.atom.BehlerParrinello method)
(molml.atom.LocalEncodedAngle method)
(molml.molecule.EncodedAngle method)
fill_in_crystal() (molml.utils.LazyValues method)
fit() (molml.atom.LocalCoulombMatrix method)
(molml.base.BaseFeature method)
(molml.base.SetMergeMixin method)
(molml.crystal.GenerallizedCrystal method)
(molml.fragment.FragmentMap method)
(molml.kernel.AtomKernel method)
(molml.molecule.Autocorrelation method)
(molml.molecule.BagOfBonds method)
(molml.molecule.Connectivity method)
(molml.molecule.CoulombMatrix method)
fit_transform() (molml.base.BaseFeature method)
(molml.crystal.GenerallizedCrystal method)
(molml.kernel.AtomKernel method)
FragmentMap (class in molml.fragment)
FUNCTIONS (molml.molecule.Autocorrelation attribute)
G
g_1() (molml.atom.BehlerParrinello method)
g_2() (molml.atom.BehlerParrinello method)
GenerallizedCrystal (class in molml.crystal)
get_angles() (in module molml.utils)
get_bob_labels() (molml.molecule.BagOfBonds method)
get_bond_type() (in module molml.utils)
get_chain_labels() (molml.atom.BehlerParrinello method)
(molml.molecule.Connectivity method)
get_citation() (molml.base.BaseFeature class method)
get_connections() (in module molml.utils)
get_coulomb_labels() (molml.molecule.CoulombMatrix method)
get_coulomb_matrix() (in module molml.utils)
get_depth_threshold_mask_connections() (in module molml.utils)
get_dict_func_getter() (in module molml.utils)
get_element_pairs() (in module molml.utils)
get_encoded_labels() (molml.base.EncodedFeature method)
get_graph_distance() (in module molml.utils)
get_index_mapping() (in module molml.utils)
get_labels() (molml.base.BaseFeature method)
get_local_coulomb_labels() (molml.atom.LocalCoulombMatrix method)
get_mapping_labels() (molml.fragment.FragmentMap method)
get_params() (molml.base.BaseFeature method)
get_shell_labels() (molml.atom.Shell method)
get_smoothing_function() (in module molml.utils)
get_spacing_function() (in module molml.utils)
get_tree_labels() (molml.molecule.ConnectivityTree method)
I
InputTypeMixin (class in molml.base)
L
LABEL_FUNCTIONS (molml.fragment.FragmentMap attribute)
LABELS (molml.atom.BehlerParrinello attribute)
(molml.atom.LocalCoulombMatrix attribute)
(molml.atom.LocalEncodedAngle attribute)
(molml.atom.LocalEncodedBond attribute)
(molml.atom.Shell attribute)
(molml.crystal.EwaldSumMatrix attribute)
(molml.crystal.GenerallizedCrystal attribute)
(molml.crystal.SineMatrix attribute)
(molml.fragment.FragmentMap attribute)
(molml.kernel.AtomKernel attribute)
(molml.molecule.Autocorrelation attribute)
(molml.molecule.BagOfBonds attribute)
(molml.molecule.Connectivity attribute)
(molml.molecule.ConnectivityTree attribute)
(molml.molecule.CoulombMatrix attribute)
(molml.molecule.EncodedAngle attribute)
(molml.molecule.EncodedBond attribute)
LazyValues (class in molml.utils)
lerp_smooth() (in module molml.utils)
load_json() (in module molml.utils)
LocalCoulombMatrix (class in molml.atom)
LocalEncodedAngle (class in molml.atom)
LocalEncodedBond (class in molml.atom)
M
map() (molml.base.BaseFeature method)
molml (module)
molml.atom (module)
molml.base (module)
molml.constants (module)
molml.crystal (module)
molml.features (module)
molml.fragment (module)
molml.io (module)
molml.kernel (module)
molml.molecule (module)
molml.utils (module)
multi_beta() (in module molml.utils)
N
needs_reversal() (in module molml.utils)
numbers (molml.utils.LazyValues attribute)
R
read_cry_data() (in module molml.io)
read_file_data() (in module molml.io)
read_mol2_data() (in module molml.io)
read_out_data() (in module molml.io)
read_xyz_data() (in module molml.io)
reduce() (molml.base.BaseFeature method)
S
save_json() (molml.base.BaseFeature method)
set_params() (molml.base.BaseFeature method)
SetMergeMixin (class in molml.base)
Shell (class in molml.atom)
SineMatrix (class in molml.crystal)
slugify() (molml.base.BaseFeature method)
sort_chain() (in module molml.utils)
T
to_json() (molml.base.BaseFeature method)
transform() (molml.base.BaseFeature method)
(molml.crystal.GenerallizedCrystal method)
(molml.kernel.AtomKernel method)
U
unit_cell (molml.utils.LazyValues attribute)
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