Enables previously unsupported feature in MoLeR: Initializing the decoder with latent codes from provided molecules. Thus far, the decoder was always initialized with randomly sampled latent codes.
Option to add Gaussian noise to the latent code (sigma parameter)
switch from rdkit-pypi to rdkit, as recommended by the maintainers
Enables previously unsupported feature in MoLeR: Initializing the decoder with latent codes from provided molecules. Thus far, the decoder was always initialized with randomly sampled latent codes.
Option to add Gaussian noise to the latent code (
sigmaparameter)switch from
rdkit-pypitordkit, as recommended by the maintainersExpanded moler tests
minor cleanups