Working with molecular structures in pandas DataFrames
EquiBind: geometric deep learning for fast predictions of the 3D structu...
Molecular Processing Made Easy.
Tensorflow + Molecules = TensorMol
Implementation of Torsional Diffusion for Molecular Conformer Generation...
Implementation of the Equiformer, SE3/E3 equivariant attention network t...
Source code for GNN-LSPE (Graph Neural Networks with Learnable Structura...
overview of datasets for ML in chemistry
A tensorflow.keras generative neural network for de novo drug design, fi...
ScaffoldGraph is an open-source cheminformatics library, built using RDK...
Making self-supervised learning work on molecules by using their 3D geom...
A short and easy PyTorch implementation of E(n) Equivariant Graph Neural...
Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
Graph convolutions in Keras with TensorFlow, PyTorch or Jax.