moldyn / ClusteringLinks
Robust and stable clustering of molecular dynamics simulation trajectories.
☆18Updated 2 years ago
Alternatives and similar repositories for Clustering
Users that are interested in Clustering are comparing it to the libraries listed below
Sorting:
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- ☆14Updated 3 years ago
- ☆15Updated last year
- ☆14Updated 3 years ago
- ☆15Updated 3 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Multiscale Simulation Tool for Backmapping☆17Updated last week
- Paper for release☆11Updated 3 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 4 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆19Updated 6 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆11Updated 2 months ago
- Models trained on the SPICE dataset☆10Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- development repository for PyInteraph2☆22Updated 3 months ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆21Updated 11 months ago
- Python API for Pharmer☆12Updated 6 years ago
- GNN enabled surrogate modeling for chemical docking☆14Updated 2 years ago
- ☆14Updated 11 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 2 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆11Updated this week
- ☆9Updated 3 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆19Updated 2 weeks ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 3 weeks ago