MolecularDiffusion.modules.models.syncogen.api.atomics.pharmacophores¶

Classes¶

ShepherdPharmacophores

Pharmacophores with unified batched/unbatched API.

Functions¶

pharm_indices_to_onehot(indices)

Convert pharmacophore type indices to one-hot encoding.

Module Contents¶

class MolecularDiffusion.modules.models.syncogen.api.atomics.pharmacophores.ShepherdPharmacophores(pharm_coords, pharm_types, padding_mask, n_subset: int = None, pad_to: int = None, is_batched: bool = False)¶

Pharmacophores with unified batched/unbatched API.

pad(n_pad)¶: Pad pharmacophores to fixed size n_pad.

subset(n_subset)¶: Subset to at most n_subset and pad to exactly n_subset for uniform batching.

is_batched¶

MolecularDiffusion.modules.models.syncogen.api.atomics.pharmacophores.pharm_indices_to_onehot(indices)¶: Convert pharmacophore type indices to one-hot encoding.