gt4sd.algorithms.generation.moler.implementation module

Implementation of MoLeR conditional generators.

Summary

Classes:

MoLeRGenerator

Interface for MoLeR generator.

Reference

class MoLeRGenerator(resources_path, scaffolds, num_samples, beam_size, seed, num_workers, seed_smiles, sigma)[source]

Bases: object

Interface for MoLeR generator.

__init__(resources_path, scaffolds, num_samples, beam_size, seed, num_workers, seed_smiles, sigma)[source]

Instantiate a MoLeR generator.

Parameters

  • resources_path (str) – path to the resources for model loading.

  • scaffolds (str) – scaffolds as ‘.’-separated SMILES. If empty, no scaffolds are used.

  • num_samples (int) – Number of molecules to sample per call.

  • beam_size (int) – beam size to use during decoding.

  • seed (int) – seed used for random number generation.

  • num_workers (int) – number of workers used for generation.

  • seed_smiles (str) – dot-separated SMILES used to initialize the decoder. If empty, random codes are sampled from the latent space.

  • sigma (float) – variance of gaussian noise being added to the latent code.

Raises

RuntimeError – in the case extras are disabled.

__dict__ = mappingproxy({'__module__': 'gt4sd.algorithms.generation.moler.implementation', '__doc__': 'Interface for MoLeR generator.', '__init__': <function MoLeRGenerator.__init__>, 'generate': <function MoLeRGenerator.generate>, '__dict__': <attribute '__dict__' of 'MoLeRGenerator' objects>, '__weakref__': <attribute '__weakref__' of 'MoLeRGenerator' objects>, '__annotations__': {}})
__doc__ = 'Interface for MoLeR generator.'
__module__ = 'gt4sd.algorithms.generation.moler.implementation'
__weakref__

list of weak references to the object (if defined)

generate()[source]

Sample molecules using MoLeR.

Return type

List[str]

Returns

sampled molecule (SMILES).