openforcefield / protein-ligand-benchmarkLinks
Protein-Ligand Benchmark Dataset for Free Energy Calculations
☆189Updated last year
Alternatives and similar repositories for protein-ligand-benchmark
Users that are interested in protein-ligand-benchmark are comparing it to the libraries listed below
Sorting:
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆206Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆174Updated 2 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆192Updated 6 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆192Updated last week
- Scoring of shape and ESP similarity with RDKit☆221Updated 4 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated 2 years ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆148Updated 2 months ago
- Benchmark set for relative free energy calculations.☆110Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆152Updated 3 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆127Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆190Updated last year
- ☆212Updated 10 months ago
- An interoperable Python framework for biomolecular simulation.☆119Updated last week
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆172Updated 3 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆241Updated last month
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆141Updated 5 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆105Updated 4 months ago
- A single model for all your molecular design tasks☆132Updated 8 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆78Updated 2 years ago
- A Python package for processing molecules with RDKit in scikit-learn☆202Updated last week
- CReM: chemically reasonable mutations framework☆236Updated last month
- BitBIRCH clustering algorithm☆89Updated 2 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆112Updated 8 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆135Updated last month
- Implementations of different GNNs from scratch for chemists☆141Updated last week
- Simple protein-ligand complex simulation with OpenMM