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54a8_parameters

aizynthfinder

A tool for retrosynthetic planning

brepphylo

phylogenetic reconstruction of BCR lineages

chemcharts

ChemCharts is a module that allows you to plot chemical space in various figure types

datamol

Molecular Processing Made Easy.

dockstream

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

dockstreamcommunity

e3_diffusion_for_molecules

equibind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

espsim

Scoring of shape and ESP similarity with RDKit

gooey

Turn (almost) any Python command line program into a full GUI application with one line

icolos

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

icolos_pmx_paper_2022

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

mmp_project

Code for paper

openff-interchange

A project (and object) for storing, manipulating, and converting molecular mechanics data.

papers-for-molecular-design-using-dl

List of molecular design using Generative AI and Deep Learning

paroutes

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

pmx

Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

qptuna

QPTUNA: QSAR model building with the optuna framework

reinvent

reinvent-chemistry

reinvent-models

reinvent-scoring

reinventcommunity

retrek

ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge

science-paper-rf-machine-learned-scoring-2022

tamgent

Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design