rociomer

pytorch-lightning

Pretrain, finetune and deploy AI models on multiple GPUs, TPUs with zero code changes.

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.

captum

Model interpretability and understanding for PyTorch

chemprop

Message Passing Neural Networks for Molecule Property Prediction

awesome-python-chemistry

A curated list of Python packages related to chemistry

e3nn

A modular framework for neural networks with Euclidean symmetry

symbolic_deep_learning

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

aizynthfinder

A tool for retrosynthetic planning

cdk

The Chemistry Development Kit

ggnn.pytorch

A PyTorch Implementation of Gated Graph Sequence Neural Networks (GGNN)

torchani

Accurate Neural Network Potential on PyTorch

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

MAT

The official implementation of the Molecule Attention Transformer.

openmmforcefields

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

Deep-Drug-Coder

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

molSimplify

molSimplify code

DeeplyTough

DeeplyTough: Learning Structural Comparison of Protein Binding Sites

ASAP

ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.

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.

RAscore

Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning

bondnet

A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

ProtoCaller

Full automation of relative protein-ligand binding free energy calculations in GROMACS

prop_gen

A novel hybrid method for generating molecules with desired property scores.

PySpecTools

Routines for rotational spectroscopy analysis written in Python 3

COCONUT

ErtlFunctionalGroupsFinder

ErtlFunctionalGroupsFinder for CDK

DRACON

Generative_Models_benchmark_gdb13

MAP4-Chemical-Space-of-NPAtlas

The Natural Products Atlas in the MAP4 chemical space. Visualization and machine learning application