AstraZeneca - Molecular AI

aizynthfinder

A tool for retrosynthetic planning

Reinvent

REINVENT4

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

Chemformer

deep-molecular-optimization

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

DockStream

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

QSARtuna

QSARtuna: QSAR model building with the optuna framework

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.

Icolos

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

maize

A graph-based workflow manager for computational chemistry pipelines

DockStreamCommunity

reinvent-hitl

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

aizynthtrain

Tools to train synthesis prediction models

route-distances

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

Deep-Drug-Coder

SMILES-RL

reinvent-scoring

NonadditivityAnalysis

Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.

Siamese-RNN-Self-Attention

Contains code for Siamese Recurrent Neural Network with Self-Attention for Bioactivity Prediction

Levenshtein

Levenshtein SMILES augmentation for reaction datasets

IcolosCommunity

Repository contains jupyter notebooks illustrating the use of the Icolos workflow manager

reaction-graph-link-prediction

maize-contrib

Contributed and additional nodes for maize

MMP_project

Code for paper

molwall

MolWall: "Wall of molecules" interface to see and rate molecules

reinforcement-learning-active-learning

transformer_rl

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

IcolosData

Contains the data required for the example workflows and jupyter notebooks utilizing the Icolos workflow manager

reinvent-scoring-gpflow

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