hsidky / dmaps
C++ Accelerated Python Diffusion Maps Library
☆23Updated 6 years ago
Alternatives and similar repositories for dmaps:
Users that are interested in dmaps are comparing it to the libraries listed below
- Automated omics-scale protein modeling and simulation setup.☆52Updated 3 years ago
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 2 years ago
- Normal Mode Analysis for Macromolecules☆17Updated 8 years ago
- Fast, parallelized implementation of Principal Component Analysis with constant memory consumption for large data sets.☆10Updated 3 years ago
- ☆35Updated 5 years ago
- Get access to our MD data files.☆28Updated last year
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- ☆25Updated last year
- An extension to the MDAnalysis library providing support for dealing with structural ensembles. There is currently support for calculatin…☆14Updated 6 years ago
- parameterizing valid Euclidean distance matrices (EDMs) via neural networks☆19Updated 5 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆18Updated 2 years ago
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆32Updated 7 years ago
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15Updated 6 years ago
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆16Updated last month
- CHAP is a tool for the functional annotation of ion channel structures:☆21Updated last year
- Learning Protein Constitutive Motifs from Sequence Data: RBM toolbox☆20Updated 6 years ago
- A Deep Learning based protein flexibility prediction tool.☆9Updated 2 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆34Updated 3 months ago
- ☆11Updated 6 years ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Updated 6 months ago
- A software research tool for the analysis of structural communication in protein ensembles☆13Updated 3 years ago
- open toolbox for structural comparison☆13Updated 6 years ago
- ☆15Updated 6 years ago
- Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions☆24Updated last year
- C++ implementation of the Diffusion Map, with Python bindings☆10Updated 7 years ago
- ☆28Updated last year
- Data visualizations for biomolecular dynamics☆18Updated 6 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- ☆18Updated 7 years ago
- Tools for estimating and analyzing Markov state models☆40Updated 2 years ago