rociomer

gpt-3

GPT-3: Language Models are Few-Shot Learners

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

graph_nets

Build Graph Nets in Tensorflow

captum

Model interpretability and understanding for PyTorch

LiteratureDL4Graph

A comprehensive collection of recent papers on graph deep learning

rdkit

The official sources for the RDKit library

chemprop

Message Passing Neural Networks for Molecule Property Prediction

awesome-python-chemistry

A curated list of Python packages related to chemistry

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

symbolic_deep_learning

Code for "Discovering Symbolic Models from Deep Learning with Inductive Biases"

graph-generation

GraphRNN: Generating Realistic Graphs with Deep Auto-regressive Models

BashSupport

Bash and shell script language support for JetBrains IDEs. Please refer to www.bashsupport.com/news/bashsupport-pro-1.3/ for the reasons.

aizynthfinder

A tool for retrosynthetic planning

icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

cdk

The Chemistry Development Kit

guacamol

Benchmarks for generative chemistry

molecule_generator

Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)

basic_simulation_training

A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be required for understanding/following many of the other "best practices" documents being prepared.

graph-neural-networks-for-drug-discovery

RASPA2

NO LONGER UPDATED. Use the official repository.

tools

Tools and scripts I wrote and regularly use

ErtlFunctionalGroupsFinder

ErtlFunctionalGroupsFinder for CDK

DRACON