Index

A

add_hydrogens (molgrid.ExampleProviderSettings property)

append() (molgrid.ExampleVec method) AtomTyper (class in molgrid)

B

backward() (molgrid.GridMaker method) (molgrid.torch_bindings.BatchedCoords2GridFunction static method) (molgrid.torch_bindings.Coords2GridFunction static method) (molgrid.torch_bindings.Grid2CoordsGradientFunction static method) (molgrid.Transform method)

backward_gradients() (molgrid.GridMaker method) balanced (molgrid.ExampleProviderSettings property) BatchedCoords2GridFunction (class in molgrid.torch_bindings)

C

cache_structs (molgrid.ExampleProviderSettings property) CartesianGrid (class in molgrid) center() (molgrid.CartesianGrid method) (molgrid.CoordinateSet method) clone() (molgrid.CoordinateSet method) collateMolDataset() (molgrid.torch_bindings.MolDataset static method)

conj() (molgrid.Quaternion method) coord_sets (molgrid.Example property) CoordinateSet (class in molgrid) coords (molgrid.CoordinateSet property) Coords2Grid (class in molgrid.torch_bindings) Coords2GridFunction (class in molgrid.torch_bindings) copyTo() (molgrid.CoordinateSet method)

D

data_root (molgrid.ExampleProviderSettings property)

default_batch_size (molgrid.ExampleProviderSettings property) duplicate_first (molgrid.ExampleProviderSettings property)

E

ElementIndexTyper (class in molgrid) Example (class in molgrid) ExampleProvider (class in molgrid) ExampleProviderSettings (class in molgrid)

ExampleVec (class in molgrid) extend() (molgrid.ExampleVec method) extra_repr() (molgrid.torch_bindings.Coords2Grid method) extract_label() (molgrid.ExampleVec method) extract_labels() (molgrid.ExampleVec method)

F

FileAtomMapper (class in molgrid) FileMappedElementTyper (class in molgrid) FileMappedGninaTyper (class in molgrid) forward() (molgrid.GridMaker method) (molgrid.torch_bindings.BatchedCoords2GridFunction static method) (molgrid.torch_bindings.Coords2Grid method) (molgrid.torch_bindings.Coords2GridFunction static method) (molgrid.torch_bindings.Grid2CoordsGradientFunction static method) (molgrid.Transform method)

G

get_atom_type_index() (molgrid.ElementIndexTyper method) (molgrid.FileMappedElementTyper method) (molgrid.FileMappedGninaTyper method) (molgrid.GninaIndexTyper method) (molgrid.NullIndexTyper method) (molgrid.PythonCallbackIndexTyper method) (molgrid.SubsettedElementTyper method) get_atom_type_vector() (molgrid.GninaVectorTyper method) (molgrid.PythonCallbackVectorTyper method) get_binary() (molgrid.GridMaker method) get_dimension() (molgrid.GridMaker method) get_gpu_device() (in module molgrid) get_gpu_enabled() (in module molgrid) get_large_epoch_num() (molgrid.ExampleProvider method) get_new_type() (molgrid.FileAtomMapper method) (molgrid.SubsetAtomMapper method) get_quaternion() (molgrid.Transform method) get_radii_type_indexed() (molgrid.GridMaker method) get_resolution() (molgrid.GridMaker method) get_rotation_center() (molgrid.Transform method) get_small_epoch_num() (molgrid.ExampleProvider method) get_translation() (molgrid.Transform method) get_type_names() (molgrid.ElementIndexTyper method) (molgrid.ExampleProvider method) (molgrid.FileAtomMapper method) (molgrid.FileMappedElementTyper method) (molgrid.FileMappedGninaTyper method) (molgrid.GninaIndexTyper method) (molgrid.GninaVectorTyper method) (molgrid.NullIndexTyper method) (molgrid.PythonCallbackIndexTyper method) (molgrid.PythonCallbackVectorTyper method) (molgrid.SubsetAtomMapper method) (molgrid.SubsettedElementTyper method)

get_type_radii() (molgrid.ElementIndexTyper method) (molgrid.FileMappedElementTyper method) (molgrid.FileMappedGninaTyper method) (molgrid.GninaIndexTyper method) (molgrid.NullIndexTyper method) (molgrid.SubsettedElementTyper method) GninaIndexTyper (class in molgrid) GninaVectorTyper (class in molgrid) grid() (molgrid.CartesianGrid method) Grid2CoordsGradientFunction (class in molgrid.torch_bindings) grid_dimensions() (molgrid.GridMaker method) GridMaker (class in molgrid) group (molgrid.Example property) group_batch_size (molgrid.ExampleProviderSettings property)

H

has_index_types() (molgrid.Example method) has_indexed_types() (molgrid.CoordinateSet method)

has_vector_types() (molgrid.CoordinateSet method) (molgrid.Example method)

I

inverse() (molgrid.Quaternion method)

iteration_scheme (molgrid.ExampleProviderSettings property)

L

labelpos (molgrid.ExampleProviderSettings property) labels (molgrid.Example property)

large_epoch_size() (molgrid.ExampleProvider method) ligmolcache (molgrid.ExampleProviderSettings property)

M

make_grid_tensor() (in module molgrid.torch_bindings) make_ndarray() (molgrid.GridMaker method) make_tensor() (molgrid.GridMaker method) make_vector_types (molgrid.ExampleProviderSettings property) make_vector_types() (molgrid.CoordinateSet method) max_group_size (molgrid.ExampleProviderSettings property) max_type (molgrid.CoordinateSet property) merge_coordinates() (molgrid.Example method)

module molgrid molgrid.torch_bindings MolDataset (class in molgrid.torch_bindings) molgrid module molgrid.torch_bindings module

N

next() (molgrid.ExampleProvider method) next_batch() (molgrid.ExampleProvider method) norm() (molgrid.Quaternion method) NullIndexTyper (class in molgrid) num_coordinates() (molgrid.Example method) num_copies (molgrid.ExampleProviderSettings property) num_labels() (molgrid.ExampleProvider method) num_types() (molgrid.CoordinateSet method) (molgrid.ElementIndexTyper method) (molgrid.Example method) (molgrid.ExampleProvider method) (molgrid.FileAtomMapper method) (molgrid.FileMappedElementTyper method) (molgrid.FileMappedGninaTyper method) (molgrid.GninaIndexTyper method) (molgrid.GninaVectorTyper method) (molgrid.NullIndexTyper method) (molgrid.PythonCallbackIndexTyper method) (molgrid.PythonCallbackVectorTyper method) (molgrid.SubsetAtomMapper method) (molgrid.SubsettedElementTyper method)

P

populate() (molgrid.ExampleProvider method)

PythonCallbackIndexTyper (class in molgrid) PythonCallbackVectorTyper (class in molgrid)

Q

Quaternion (class in molgrid)

R

R_component_1() (molgrid.Quaternion method) R_component_2() (molgrid.Quaternion method) R_component_3() (molgrid.Quaternion method) R_component_4() (molgrid.Quaternion method) radii (molgrid.CoordinateSet property) read_dx() (in module molgrid)

read_dx_grids() (in module molgrid) real() (molgrid.Quaternion method) recmolcache (molgrid.ExampleProviderSettings property) reset() (molgrid.ExampleProvider method) resolution() (molgrid.CartesianGrid method) rotate() (molgrid.Quaternion method)

S

seqcont (molgrid.Example property) set_binary() (molgrid.GridMaker method) set_dimension() (molgrid.GridMaker method) set_gpu_device() (in module molgrid) set_gpu_enabled() (in module molgrid) set_quaternion() (molgrid.Transform method) set_radii_type_indexed() (molgrid.GridMaker method) set_random_seed() (in module molgrid) set_resolution() (molgrid.GridMaker method) set_rotation_center() (molgrid.Transform method) set_translation() (molgrid.Transform method) settings() (molgrid.ExampleProvider method) shuffle (molgrid.ExampleProviderSettings property) size() (molgrid.CoordinateSet method) (molgrid.ExampleProvider method)

small_epoch_size() (molgrid.ExampleProvider method) spatial_grid_dimensions() (molgrid.GridMaker method) src (molgrid.CoordinateSet property) stratify_abs (molgrid.ExampleProviderSettings property) stratify_max (molgrid.ExampleProviderSettings property) stratify_min (molgrid.ExampleProviderSettings property) stratify_pos (molgrid.ExampleProviderSettings property) stratify_receptor (molgrid.ExampleProviderSettings property) stratify_step (molgrid.ExampleProviderSettings property) SubsetAtomMapper (class in molgrid) SubsettedElementTyper (class in molgrid) sum_types() (molgrid.CoordinateSet method) (molgrid.Example method) (molgrid.ExampleVec method)

T

tensor_as_grid() (in module molgrid.torch_bindings) tocpu() (molgrid.CoordinateSet method) (molgrid.Example method) togpu() (molgrid.CoordinateSet method) (molgrid.Example method) tonumpy() (in module molgrid) (molgrid.GridMaker method)

training (molgrid.torch_bindings.Coords2Grid attribute) Transform (class in molgrid) transform() (molgrid.Quaternion method) type_index (molgrid.CoordinateSet property) type_vector (molgrid.CoordinateSet property)

W

write_dx() (in module molgrid)

write_dx_grids() (in module molgrid) write_map() (in module molgrid)