bkellerlab / molecularRotationalGridsLinks
package to generate relative rotational positions and orientations of two molecular structures
☆16Updated 5 months ago
Alternatives and similar repositories for molecularRotationalGrids
Users that are interested in molecularRotationalGrids are comparing it to the libraries listed below
Sorting:
- Better Data Splits for Machine Learning☆85Updated last month
- Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.☆14Updated 2 years ago
- A simple python package for drawing attractive chemical reaction energy level diagrams☆28Updated 5 years ago
- The IUPAC WorldFAIR Cookbook for FAIR chemical data☆24Updated 4 months ago
- Insert SVG images into matplotlib elements. Can be used to also compose matplotlib plots by nesting them.☆85Updated last month
- Python API for NIST Chemistry WebBook☆43Updated last month
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆204Updated last week
- A script for importing molecular geometries into Blender☆36Updated 3 years ago
- ☆29Updated last year
- An open-source, online textbook introducing Python programming to chemistry students☆26Updated 4 years ago
- jobflow is a library for writing computational workflows.☆110Updated this week
- asyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations using pythons async/await syntax. Computa…☆18Updated last month
- Automatic detection of equilibrated regions of molecular simulations☆17Updated 8 years ago
- ☆21Updated last year
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆30Updated 6 months ago
- Force Distribution Analysis (FDA) for GROMACS☆34Updated last year
- Repository for the molecular structures related with Corona virusses and their re-processing☆64Updated 5 months ago
- Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry☆84Updated 4 months ago
- Reads Gromacs EDR file to populate a pandas dataframe☆33Updated 10 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- CHAP is a tool for the functional annotation of ion channel structures:☆21Updated last year
- Lab policies, training, style guides, etc.☆34Updated last year
- A python module for manipulating cartesian and internal coordinates.☆85Updated 2 months ago
- Best Practices article intended for LiveCoMS☆42Updated 5 years ago
- curated links and customized materials to support biomedical researchers in implementing open science approaches☆10Updated 5 months ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆13Updated 5 years ago
- How to analyze molecular dynamics data with PyEMMA☆78Updated 6 years ago
- A brain for self-driving laboratories☆42Updated 3 months ago
- Fast Numba-enabled CPU and GPU computations of Earth Mover's (scipy.stats.wasserstein_distance) and Euclidean distances.☆18Updated 8 months ago
- A tiny package to compute the dynamics of stochastic and molecular simulations☆28Updated 2 years ago