AstraZeneca - Molecular AI

aizynthfinder

A tool for retrosynthetic planning

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

GraphINVENT

Graph neural networks for molecular design.

maize

A graph-based workflow manager for computational chemistry pipelines

QSARtuna

QSARtuna: QSAR model building with the optuna framework

Reinvent

REINVENT4

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

ReinventCommunity

MolecularAI/aizynthfinder

A tool for retrosynthetic planning

MolecularAI/REINVENT4

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

MolecularAI/Reinvent

MolecularAI/Chemformer

MolecularAI/QSARtuna

QSARtuna: QSAR model building with the optuna framework

MolecularAI/DockStream

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

MolecularAI/reaction_utils

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

MolecularAI/pysmilesutils

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

MolecularAI/PaRoutes

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

MolecularAI/Icolos

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

MolecularAI/maize

A graph-based workflow manager for computational chemistry pipelines

MolecularAI/PepINVENT

MolecularAI/DockStreamCommunity

MolecularAI/route-distances

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

MolecularAI/aizynthtrain

Tools to train synthesis prediction models

MolecularAI/reinvent-hitl

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

MolecularAI/SMILES-RL

MolecularAI/maize-contrib

Contributed and additional nodes for maize

MolecularAI/NonadditivityAnalysis

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

MolecularAI/reaction-graph-link-prediction

MolecularAI/exahustive_search_mol2mol

MolecularAI/reinforcement-learning-active-learning

MolecularAI/uq4dd

UQ4DD: Uncertainty Quantification for Drug Discovery

MolecularAI/reinvent-scoring

MolecularAI/Siamese-RNN-Self-Attention

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

MolecularAI/Levenshtein

Levenshtein SMILES augmentation for reaction datasets

MolecularAI/IcolosCommunity

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

MolecularAI/transformer_rl

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

MolecularAI/MMP_project

Code for paper

MolecularAI/reinvent-scoring-gpflow

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