MolecularDiffusion.modules.models.difflinker.linker_size¶
Linker-size distribution, ported verbatim from DiffLinker’s
src/linker_size.py. SizeGNN (a separate auxiliary linker-size
predictor) is explicitly out of scope for this integration — see
docs/model_integrations/difflinker/INTEGRATION_PLAN.md — so only
DistributionNodes is ported here.
Classes¶
Samples/scores discrete sizes (here: linker sizes) from a histogram. |
Module Contents¶
- class MolecularDiffusion.modules.models.difflinker.linker_size.DistributionNodes(histogram: dict)¶
Samples/scores discrete sizes (here: linker sizes) from a histogram.
- log_prob(batch_n_nodes: torch.Tensor) torch.Tensor¶
- sample(n_samples: int = 1) torch.Tensor¶
- keys¶
- m¶
- n_nodes = []¶
- prob¶