moldyn / FastPCA
Fast, parallelized implementation of Principal Component Analysis with constant memory consumption for large data sets.
☆10Updated 3 years ago
Alternatives and similar repositories for FastPCA
Users that are interested in FastPCA are comparing it to the libraries listed below
Sorting:
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆14Updated 10 years ago
- PCA and normal mode analysis of proteins☆17Updated last year
- ☆13Updated 3 years ago
- ☆29Updated last year
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Updated 7 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 2 years ago
- A unified and modular interface to homology modelling software☆11Updated last year
- Printing text using protein structures☆13Updated 3 years ago
- a collection of colabs useful for molecular biology☆30Updated last year
- KDS software for Kinase Drug Selectivity☆11Updated last year
- Robust and stable clustering of molecular dynamics simulation trajectories.☆18Updated 2 years ago
- ☆24Updated last year
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- an accurate approach for predicting protein-protein affinity changes upon interfacial amino-acid mutations by combining physics and evolu…☆13Updated 2 years ago
- ☆18Updated 2 months ago
- Use AlphaFold by Deep Mind in Batch Mode + Multiprocessing☆23Updated 3 years ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆16Updated last year
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆20Updated 7 years ago
- ☆13Updated 5 years ago
- ☆10Updated last year
- Web cards/apps describing peptides☆28Updated 2 years ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- ☆15Updated 2 years ago
- ☆12Updated 2 years ago
- Prediction of Protein-Small molecule binding affinities☆16Updated 7 months ago
- ☆12Updated last year
- Protein Structure Archiver☆12Updated 11 months ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆21Updated last month
- Computational Analysis of Novel Drug Opportunities☆36Updated 2 months 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