AstraZeneca - Molecular AI

aizynthfinder

A tool for retrosynthetic planning

REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Reinvent

Chemformer

QSARtuna

QSARtuna: QSAR model building with the optuna framework

PaRoutes

Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.

pysmilesutils

Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)

reaction_utils

Utilities for working with datasets of chemical reactions, reaction templates and template extraction.

maize

A graph-based workflow manager for computational chemistry pipelines

Icolos

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

PepINVENT

aizynthtrain

Tools to train synthesis prediction models

route-distances

Tools and routines to calculate distances between synthesis routes and to cluster them.

reinvent-hitl

Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".

SMILES-RL

maize-contrib

Contributed and additional nodes for maize

reaction-graph-link-prediction

exahustive_search_mol2mol

uq4dd

UQ4DD: Uncertainty Quantification for Drug Discovery

reinforcement-learning-active-learning

reinvent-scoring

transformer_rl

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

TorchMMFF94

aizynthmodels

Repository for training, evaluating and using synthesis prediction models

MMP_project

Code for paper

nnaa_synthesizability

smartsrx

The home of the SMARTS-RX project

reinvent-scoring-gpflow

Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".

thianthrenation_prediction

Hybrid QM/ML workflow for predicting the reaction outcome of aromatic C-H thianthrenation reactions

precedent_finder