Index

A

atom_features() (in module qmdesc.featurization)

AttrProxy (class in qmdesc.ffn)

B

BatchMolGraph (class in qmdesc.featurization)

bond_features() (in module qmdesc.featurization)

C

clear_cache() (in module qmdesc.featurization)

G

get_a2a() (qmdesc.featurization.BatchMolGraph method) get_atom_fdim() (in module qmdesc.featurization)

get_b2b() (qmdesc.featurization.BatchMolGraph method) get_bond_fdim() (in module qmdesc.featurization) get_components() (qmdesc.featurization.BatchMolGraph method)

I

index_select_ND() (in module qmdesc.nn_utils)

M

module qmdesc qmdesc.featurization qmdesc.ffn qmdesc.handler qmdesc.model qmdesc.mpn qmdesc.nn_utils

mol2graph() (in module qmdesc.featurization) MolGraph (class in qmdesc.featurization)

O

onek_encoding_unk() (in module qmdesc.featurization)

P

predict() (qmdesc.handler.ReactivityDescriptorHandler method)

Q

qmdesc module qmdesc() (in module qmdesc.handler) qmdesc.featurization module qmdesc.ffn module

qmdesc.handler module qmdesc.model module qmdesc.mpn module qmdesc.nn_utils module

R

ReactivityDescriptorHandler (class in qmdesc.handler)