moldyn / ClusteringLinks
Robust and stable clustering of molecular dynamics simulation trajectories.
☆18Updated 3 years ago
Alternatives and similar repositories for Clustering
Users that are interested in Clustering are comparing it to the libraries listed below
Sorting:
- Paper for release☆11Updated 4 years ago
- ☆15Updated last month
- Multiscale Simulation Tool for Backmapping☆19Updated last month
- ☆14Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Tautomer ratios in solution☆26Updated 4 years ago
- ☆15Updated 7 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆23Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Updated last week
- ☆13Updated 4 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Updated 7 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆14Updated 6 months ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated 3 weeks ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Models trained on the SPICE dataset☆10Updated 3 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆18Updated last month
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated 2 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Updated 4 months ago