Welcome to TorchANI’s documentation!

TorchANI is a PyTorch implementation of ANI, created and maintained by the Roitberg group. TorchANI contains classes like AEVComputer, ANIModel, and EnergyShifter that can be pipelined to compute molecular energies from the 3D coordinates of molecules. It also include tools to: deal with ANI datasets(e.g. ANI-1, ANI-1x, ANI-1ccx, ANI-2x) at torchani.data, import various file formats of NeuroChem at torchani.neurochem, and more at torchani.utils.

Getting Started

Indices and tables