File size: 1,266 Bytes
bb6d2aa | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 | from __future__ import annotations
from typing import Any
from staplebridge.data.schemas import BuildingBlock
from staplebridge.oracles.base import BlockPriorBase
def _motif_satisfied(seq: list[str], i: int, j: int, motif: dict | None) -> bool:
if motif is None:
return True
spacings = motif.get("spacings")
if spacings != "any" and spacings is not None and (j - i) not in spacings:
return False
if motif.get("i_aa") and seq[i] not in motif["i_aa"]:
return False
if motif.get("j_aa") and seq[j] not in motif["j_aa"]:
return False
return True
class MockBlockPrior(BlockPriorBase):
def score_block(
self,
sequence: list[str],
anchor_pair: tuple[int, int] | None,
block: BuildingBlock | None,
context: dict[str, Any] | None = None,
) -> float:
del context
if block is None:
return -0.3
if anchor_pair is None:
return -1.0
i, j = anchor_pair
score = 0.0
score += 0.5 * block.synthetic_accessibility_score
score -= 0.2 * block.cost_score
if _motif_satisfied(sequence, i, j, block.motif):
score += 1.0
else:
score -= 1.0
return score
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