openforcefield / protein-ligand-benchmarkLinks
Protein-Ligand Benchmark Dataset for Free Energy Calculations
☆214Updated 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…☆219Updated last week
- Auto3D generates low-energy conformers from SMILES/SDF☆187Updated 2 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆203Updated last year
- An interoperable Python framework for biomolecular simulation.☆143Updated last week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆222Updated 2 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆167Updated last week
- Scoring of shape and ESP similarity with RDKit☆232Updated 5 months ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆148Updated 11 months ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆166Updated 3 weeks ago
- A script to run structural alerts using the RDKit and ChEMBL☆155Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆203Updated 2 years ago
- Benchmark set for relative free energy calculations.☆118Updated last year
- ☆234Updated last month
- CReM: chemically reasonable mutations framework☆261Updated last month
- ☆135Updated 7 years ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆227Updated this week
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆177Updated 3 months ago
- A single model for all your molecular design tasks☆165Updated 4 months ago
- Some useful RDKit functions☆215Updated 3 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆137Updated 2 months ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆166Updated last month
- De Novo Drug Design with RNNs and Transformers☆165Updated 2 weeks ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆271Updated last month
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆128Updated 3 weeks ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆159Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆262Updated 7 months ago
- Python3 translation of AutoDockTools☆131Updated last year
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆151Updated 2 weeks ago
- The official repository of Uni-pKa☆92Updated 10 months ago