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Simple package for fast molecular similarity searches
Evaluation of Reinforcement Learning in Transformer-based Molecular Design
Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
Tools to train synthesis prediction models
QSARtuna: QSAR model building with the optuna framework
UQ4DD: Uncertainty Quantification for Drug Discovery
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
Tools and routines to calculate distances between synthesis routes and to cluster them.
Repository for training, evaluating and using synthesis prediction models
Automate seekr handling with seekrflow to decrease time and manual intervention to complete seekr calculations.
An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.
Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the Uni-Dock docking system. This repository is intended for use …
Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.
TOFF (Topologies from OpenFF) is a python package to get topologies from the OpenFF initiative for MD simulations
Streamlit component that use JSME to draw 2D molecules and use them on your Streamlit app
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
Everything to reproduce BindFlow results
an efficient distributed PyTorch framework
Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
Official repository for the ProteinDJ protein design pipeline
A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.