API Reference

AIdsorb is a Python package for deep learning on molecular point clouds.

AIdsorb adopts the following conventions

• A pcd is represented as a ndarray or Tensor of shape (N, 3+C).

• A molecular pcd is represented as a ndarray or Tensor of shape (N, 4+C), where N is the number of atoms, pcd[:, :3] are the atomic coordinates, pcd[:, 3] are the atomic numbers and pcd[:, 4:] any additional features. If C == 0, then the only features are the atomic numbers.

Submodules

utils	Helper functions for creating molecular point clouds.
visualize	Helper functions for visualizing point clouds.
data	Helper functions and classes for creating datasets and handling point clouds of variable sizes.
datamodules	LightningDataModule's for use with PyTorch Lightning.
transforms	Helper functions and classes for transforming point clouds.
modules	torch.nn.Module's for point cloud processing.
litmodules	LightningModule's for use with PyTorch Lightning.