Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.

Toolkit for linearizing PDFs for LLM datasets/training

RAGFlow is an open-source RAG (Retrieval-Augmented Generation) engine based on deep document understanding.

Bayesian Optimization and Design of Experiments

In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them

Automated Adaptive Absolute alchemical Free Energy calculator

A collection of tools that generate and analyse side-chain rotamer libraries

BASILISK forked from https://sourceforge.net/projects/basilisk-dbn/

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

byteff source code

implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking

Implementation of the proposed minGRU in Pytorch

Official repository for the Boltz-1 biomolecular interaction model

Efficient Sampling of PROTAC-Induced Ternary Complexes

Use Code Llama with Visual Studio Code and the Continue extension. A local LLM alternative to GitHub Copilot.

Thompson Sampling

REstretto (REuse of sub-STRuctures as an Effective Technique for protein-ligand docking TOol): An virtual screening-oriented protein-ligand docking tool with reuse of fragments

The public versio

Now obsolete since 0RCA6: Fortran script for setting up a ωB97X-3c calculation with ORCA.

calculate configurational entropy from a conformational ensemble

Use AutoDock for Ligand-based Virtual Screening

Semiempirical Extended Tight-Binding Program Package

Template-directed automatic generation of transition state structures.

Tool to use the Gaussian 09 geometry optimizer with energy and force supplied by an external program.

McDock: Simple Monte Carlo docking algorithm in C++