structure_post_extraction_processor.BondParams

class structure_post_extraction_processor.BondParams(atom1_idx, atom2_idx, bond_type, is_rotatable_raw, is_cyclic, mask)

Container for bond-level parameters.

atom1_idx

Index of first atom in each bond.

Type:

torch.LongTensor, shape (B, max_bonds)

atom2_idx

Index of second atom in each bond.

Type:

torch.LongTensor, shape (B, max_bonds)

bond_type

Numeric or categorical encoding of bond types.

Type:

torch.Tensor, shape (B, max_bonds)

is_rotatable_raw

Initial mask for bond rotatability.

Type:

torch.BoolTensor, shape (B, max_bonds)

is_cyclic

Indicates if bond is part of a ring.

Type:

torch.BoolTensor, shape (B, max_bonds)

mask

Boolean mask indicating valid bond entries.

Type:

torch.BoolTensor, shape (B, max_bonds)

__init__()

Methods

__init__()
count(value, /)	Return number of occurrences of value.
index(value[, start, stop])	Return first index of value.

Attributes

atom1_idx	Alias for field number 0
atom2_idx	Alias for field number 1
bond_type	Alias for field number 2
is_cyclic	Alias for field number 4
is_rotatable_raw	Alias for field number 3
mask	Alias for field number 5

atom1_idx: torch.LongTensor

Alias for field number 0

atom2_idx: torch.LongTensor

Alias for field number 1

bond_type: torch.Tensor

Alias for field number 2

is_rotatable_raw: torch.BoolTensor

Alias for field number 3

is_cyclic: torch.BoolTensor

Alias for field number 4

mask: torch.BoolTensor

Alias for field number 5

count(value, /)

Return number of occurrences of value.

index(value, start=0, stop=9223372036854775807, /)

Return first index of value.

Raises ValueError if the value is not present.