rociomer

oddt

Open Drug Discovery Toolkit

trRosetta

A package to predict protein inter-residue geometries from sequence data

molecule-chef

Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)

kinoml

Structure-informed machine learning for kinase modeling

ProCare

ProCare: A Point Cloud Registration Approach to Align Protein Cavities

deep-molecular-optimization

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

G-SchNet

G-SchNet - a generative model for 3d molecular structures

viral-mutation

Language modeling of viral evolution

mol-cycle-gan

Mol-CycleGAN - a generative model for molecular optimization

dl4chem-geometry

GRAN

Efficient Graph Generation with Graph Recurrent Attention Networks, Deep Generative Model of Graphs, Graph Neural Networks, NeurIPS 2019

graphvae_approx

Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation

GraphRNN

QMOF

The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.

hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

MolGAN

Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs

graph-nvp

GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

nevae

Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019

moflow

MoFlow: an invertible flow model for generating molecular graphs

autodE

automated reaction profile generation

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

rxnfp

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

ReactionDecoder

Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool

latexdiff

Compares two latex files and marks up significant differences between them. Releases on www.ctan.org and mirrors

selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

rxn4chemistry

Python wrapper for the IBM RXN for Chemistry API

TikZ

Complete collection of my PGF/TikZ figures.

reinvent-randomized

Recurrent Neural Network using randomized SMILES strings to generate molecules

UGM_2020

Materials from the (virtual) 2020 RDKit UGM

google-research

Google Research