This repository was created as a supplement to the addition of ANI style neural networks to the RDKit library.
It contains the weights for the ANI-1x and ANI-1ccx ensembles for predicting the energy of molecules containing H, C, N and O atoms.
All the weights and biases were obtained from the torchani model zoo. They were then stored as binary boost serialized Eigen float matrices for the least amount of size along with ease of data loading.
These are pulled and extracted into the repository during build if the RDK_BUILD_ANI flag is set to true.