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aizynthfinder

A tool for retrosynthetic planning

aizynthtrain

Tools to train synthesis prediction models

chemformer

deep-drug-coder

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

dockstreamcommunity

graphinvent

Graph neural networks for molecular design.

icolos

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

icoloscommunity

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

icolosdata

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

levenshtein

Levenshtein SMILES augmentation for reaction datasets

lib-invent

lib-invent-dataset

maize

A graph-based workflow manager for computational chemistry pipelines

maize-contrib

Contributed and additional nodes for maize

mmp_project

Code for paper

molbart

Pretrained SMILES transformation model for finetuning for diverse molecular tasks.

molwall

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

nonadditivityanalysis

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

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)

qsartuna

QSARtuna: QSAR model building with the optuna framework

reaction-graph-link-prediction

reaction_utils

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

reinforcement-learning-active-learning

reinvent

reinvent-chemistry

reinvent-hitl

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

reinvent-models