192 dependents
| Package | Description | Downloads/month |
|---|---|---|
| Interaction Fingerprints for protein-ligand complexes and more | 21K | |
| 15K | ||
| Combines dataArrays with attributes for fitting plotting and analysis including ... | 10K | |
| Simulation workflow schema plugin for NOMAD. | 9K | |
| Collection of NOMAD parsers for atomistic codes. | 8K | |
| An MDAKit implementing a Python interface for the HOLE program. | 7K | |
| An MDAKit that calculates the geometric similarity of molecular dynamics traject... | 7K | |
| Analysis of water dynamics in molecular dynamics trajectories and water interact... | 7K | |
| This library allows the calculation of a solvent-accessible-surface area of a tr... | 7K | |
| MDAnalysis is a Python library to analyze molecular dynamics simulations. | 5K | |
| Framework for volumetric calculations, with emphasis in biological molecular sys... | 4K | |
| Analyse molecular dynamics simulations of interfacial and confined systems. | 4K | |
| A collection of molecular optimisers and property calculators for use with stk. | 4K | |
| A fast, beautiful molecular viewer | 4K | |
| A tool for membrane protein preparation and molecular dynamics analysis | 4K | |
| A Python toolkit for the analyis of lipid membrane simulations | 4K | |
| Command line interface for MDAnalysis | 3K | |
| A comprehensive tool for analyzing liquid solvation structure. | 3K | |
| MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments | 3K | |
| Python package for calculating configurational entropy from molecular dynamics s... | 3K | |
| kits for cp2k and abinit | 3K | |
| An intuitive open-source framework specific to radical pair spin dynamics. | 2K | |
| Simple package to segment and compare protein potential grids | 2K | |
| Scripts for MD Analysis | 2K | |
| Python toolkit for molecular dynamics analysis | 2K | |
| A Python package to compute and analyze transport properties. | 2K | |
| A python package for packing nanoclusters into supramolecular cages. | 2K | |
| Packs stuff in boxes | 2K | |
| Sandbox for Computational Protein Design | 2K | |
| Ensemble overlap comparison software for molecular data. | 2K | |
| Data analytics software for materials characterization | 2K | |
| Python package for site-directed spin labeling of proteins | 2K | |
| Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural... | 2K | |
| Kinetic Monte Carlo Molecular Dynamics | 1K | |
| PyTorch-based Gaussian Mixture Model clustering for molecular trajectory data | 1K | |
| MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 ... | 1K | |
| PaCS-Q is a Python toolkit designed to assist with Parallel Cascade Selection si... | 1K | |
| MDAnalysis tool to calculate membrane curvature. | 1K | |
| General purpose simulation builder for protein condenstate systems compatible wi... | 1K | |
| KBKit: Kirkwood-Buff Analysis Toolkit | 1K | |
| Structure factor and X-ray scattering from radial distribution functions | 1K | |
| Antibody optimization protocol | 1K | |
| binding free energy estimator 2 | 1K | |
| Toolbox for molecular animations in Blender, powered by Geometry Nodes. | 1K | |
| ML Performance and Extrapolation Guide | 1K | |
| Analysis of alphafold and colabfold results | 1K | |
| Fast grid calculation | 978 | |
| Deep learning for molecules and materials book | 919 | |
| Python package for calculating interfacial water entropy from molecular dynamics... | 915 | |
| 883 |
