indexers

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Layers for encoding, decoding, index states, besides pairs

Classes

AtomDeIndexer(*args, **kwargs)
AtomReIndexer(*args, **kwargs)
CellScaleInducer(*args, **kwargs)
FilterBondsOneway(*args, **kwargs)
FuzzyHistogram(length, vmin, vmax)	Transforms a scalar feature into a vectorized feature via the fuzzy/soft histogram method.
MolSummer(*args, **kwargs)	Molecule Summer
OneHotSpecies(species_set)	Encodes species as one-hot map using species_set :param species_set iterable of species types.
PaddingIndexer(*args, **kwargs)	Hipnn's indexer
QuadPack()	Converts quadrupoles flattened form to packed triangular, assumes symmmetric.
QuadUnpack()	Converts quadrupoles from packed triangular form to flattened molecule form.
SysMaxOfAtoms(*args, **kwargs)	Take maximum over atom dimension.