alexdepremia / Advanced-Density-Peaks
☆12Updated 5 years ago
Alternatives and similar repositories for Advanced-Density-Peaks:
Users that are interested in Advanced-Density-Peaks are comparing it to the libraries listed below
- Correlation-based feature selection of Molecular Dynamics simulations☆27Updated 2 months ago
- Tools for estimating and analyzing Markov state models☆40Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆53Updated last month
- BioEn - Bayesian Inference Of ENsembles☆16Updated 11 months ago
- Normal Mode Analysis for Macromolecules☆15Updated 7 years ago
- Computes a molecular graph for protein structures.☆58Updated this week
- ☆38Updated last month
- Integrating Molecular Simulation and Experimental Data☆22Updated 3 years ago
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 2 years ago
- Graph neural network for predicting NMR chemical shifts☆48Updated 2 years ago
- The DPA package is the scikit-learn compatible implementation of the Density Peaks Advanced clustering algorithm. The algorithm provides…☆27Updated 3 years ago
- Automated omics-scale protein modeling and simulation setup.☆52Updated 3 years ago
- Analyse Nucleic Acids Structure and Simulations with baRNAba☆41Updated 10 months ago
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆14Updated 6 months ago
- ☆35Updated 5 years ago
- How to analyze molecular dynamics data with PyEMMA☆73Updated 5 years ago
- Force Distribution Analysis (FDA) for GROMACS☆31Updated 7 months ago
- Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…☆43Updated 2 years ago
- ☆29Updated 2 years ago
- An open set of tools for automating tasks relating to small molecules☆64Updated 3 years ago
- Simple, lightweight package for genetic algorithms on molecules☆50Updated 2 months ago
- PACKMAN: PACKing and Motion ANalysis☆33Updated 6 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆76Updated this week
- Software for biomolecular electrostatics and solvation calculations☆97Updated 4 months ago
- Tutorials for non-Markovian dynamic models (qMSM and IGME) to study protein dynamics.☆24Updated 5 months ago
- Get access to our MD data files.☆27Updated last year
- A python framework to run adaptive Markov state model (MSM) simulation on HPC resources☆18Updated 9 months ago
- A Python tool for parsing and analyzing electron density maps data available from the worldwide Protein Data Bank☆12Updated last year
- A Python package to calculate, visualize and analyze correlation maps of proteins.☆39Updated last month
- Functions to scrape GPCR data from the web.☆16Updated 3 years ago