Working with molecular structures in pandas DataFrames
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
Tensorflow + Molecules = TensorMol
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
Molecular Processing Made Easy.
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
Source code for GNN-LSPE (Graph Neural Networks with Learnable Structural and Positional Representations), ICLR 2022
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
Graph convolutions in Keras with TensorFlow, PyTorch or Jax.
overview of datasets for ML in chemistry
An enterprise react-native template application showcasing - Testing strategy, Global state management, middleware support, a network layer, component library integration, localization, navigation configuration and CI
Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein folding
Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)
Monte Carlo and Molecular Dynamics Simulation Package
D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
Curses based ASCII molecule viewer for terminals.
Streamlit Component for creating Speck molecular structures within Streamlit Web app.
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