Index

A

augment_evenly() (in module NNucleate.data_augmentation)

C

com() (in module NNucleate.utils)

CVTrajectory (class in NNucleate.dataset)

E

early_stopping_gnn() (in module NNucleate.training) edge_model() (NNucleate.models.GCL method)

evaluate_model_gnn() (in module NNucleate.training) evaluate_model_gnn_mult() (in module NNucleate.training)

F

forward() (NNucleate.models.GCL method) (NNucleate.models.GNNCV method) (NNucleate.models.GNNCV_mult method) (NNucleate.models.NNCV method)

G

GCL (class in NNucleate.models) get_mol_edges() (in module NNucleate.utils) get_rc_edges() (in module NNucleate.utils) GNNCV (class in NNucleate.models)

GNNCV_mult (class in NNucleate.models) GNNMolecularTrajectory (class in NNucleate.dataset) GNNTrajectory (class in NNucleate.dataset) GNNTrajectory_mult (class in NNucleate.dataset)

I

initialise_weights() (in module NNucleate.models)

K

KNNTrajectory (class in NNucleate.dataset)

M

module NNucleate NNucleate.data_augmentation NNucleate.dataset NNucleate.models NNucleate.pycv_link NNucleate.training NNucleate.utils

N

NdistTrajectory (class in NNucleate.dataset) NNCV (class in NNucleate.models) NNucleate module NNucleate.data_augmentation module NNucleate.dataset module

NNucleate.models module NNucleate.pycv_link module NNucleate.training module NNucleate.utils module node_model() (NNucleate.models.GCL method)

P

pbc() (in module NNucleate.utils)

pbc_config() (in module NNucleate.utils) PeriodicCKDTree (class in NNucleate.utils)

Q

query() (NNucleate.utils.PeriodicCKDTree method)

query_ball_point() (NNucleate.utils.PeriodicCKDTree method)

R

rotate_trajs() (in module NNucleate.utils)

T

test_gnn() (in module NNucleate.training) test_gnn_mult() (in module NNucleate.training) test_linear() (in module NNucleate.training) train_gnn() (in module NNucleate.training) train_gnn_mult() (in module NNucleate.training) train_linear() (in module NNucleate.training) train_perm() (in module NNucleate.training) train_rot() (in module NNucleate.training)

training (NNucleate.models.GCL attribute) (NNucleate.models.GNNCV attribute) (NNucleate.models.GNNCV_mult attribute) (NNucleate.models.NNCV attribute) transform_frame_to_knn_list() (in module NNucleate.data_augmentation) transform_frame_to_ndist_list() (in module NNucleate.data_augmentation) transform_traj_to_knn_list() (in module NNucleate.data_augmentation) transform_traj_to_ndist_list() (in module NNucleate.data_augmentation)

U

unsorted_segment_sum() (in module NNucleate.utils)

W

write_cv_link() (in module NNucleate.pycv_link)

write_fast_link() (in module NNucleate.pycv_link) write_fast_link_2D() (in module NNucleate.pycv_link)