Index

A

add_edges_reverse_indices() (in module molreps.methods.geo_npy)

all_angle_combinations() (in module molreps.methods.geo_npy)

B

bond_angles() (in module molreps.descriptors)

C

coordinates_from_distancematrix() (in module molreps.methods.geo_npy) coordinates_to_distancematrix() (in module molreps.methods.geo_npy)

coulomb_matrix() (in module molreps.descriptors) coulombmatrix_to_inversedistance_proton() (in module molreps.methods.geo_npy)

D

define_adjacency_from_distance() (in module molreps.methods.geo_npy)

distance_to_gaussdistance() (in module molreps.methods.geo_npy)

E

element_list_to_value() (in module molreps.methods.props_py)

G

geometry_from_coulombmat() (in module molreps.methods.geo_npy) get_angles() (in module molreps.methods.geo_npy)

get_atom_property_dicts() (in module molreps.methods.props_py) get_connectivity_from_inversedistancematrix() (in module molreps.methods.geo_npy) get_indexmatrix() (in module molreps.methods.geo_npy)

I

inversedistancematrix_to_coulombmatrix() (in module molreps.methods.geo_npy)

invert_distance() (in module molreps.methods.geo_npy)

M

make() (molreps.graph.MolGraph method) make_angle_list() (in module molreps.methods.geo_npy) make_rotationmatrix() (in module molreps.methods.geo_npy) module molreps molreps.descriptors molreps.graph molreps.methods molreps.methods.geo_npy molreps.methods.legacy_mixed molreps.methods.mol_pybel molreps.methods.mol_rdkit molreps.methods.props_py MolGraph (class in molreps.graph) molreps module

molreps.descriptors module molreps.graph module molreps.methods module molreps.methods.geo_npy module molreps.methods.legacy_mixed module molreps.methods.mol_pybel module molreps.methods.mol_rdkit module molreps.methods.props_py module

O

ob_build_xyz_string_from_list() (in module molreps.methods.mol_pybel)

ob_get_bond_table_from_coordinates() (in module molreps.methods.mol_pybel) ob_readXYZs() (in module molreps.methods.mol_pybel)

R

rdkit_add_conformer() (in module molreps.methods.mol_rdkit) rdkit_atom_list() (in module molreps.methods.mol_rdkit) rdkit_bond_distance_list() (in module molreps.methods.mol_rdkit) rdkit_bond_list() (in module molreps.methods.mol_rdkit) rdkit_get_property_atoms() (in module molreps.graph)

rdkit_get_property_bonds() (in module molreps.graph) rdkit_get_property_molstate() (in module molreps.graph) rdkit_make_mol_from_structure() (in module molreps.methods.mol_rdkit) rdkit_mol_from_atoms_bonds() (in module molreps.methods.mol_rdkit) rigid_transform() (in module molreps.methods.geo_npy) rotate_to_principle_axis() (in module molreps.methods.geo_npy)

S

sort_distmatrix() (in module molreps.methods.geo_npy)

T

to_tensor() (molreps.graph.MolGraph method)

V

value_to_onehot() (in module molreps.methods.geo_npy)