MolSSI-Education / python-package-best-practicesLinks
Hands-on workshop showing good software development practices to create a Python package.
☆42Updated 3 months ago
Alternatives and similar repositories for python-package-best-practices
Users that are interested in python-package-best-practices are comparing it to the libraries listed below
Sorting:
- Physical validation of molecular simulations☆57Updated 3 weeks ago
- Python Data and Scripting course for computational chemists☆86Updated last year
- Package for reading, analysis and visualization of metadynamics HILLS☆37Updated last year
- Enable cheminformatics and quantum chemistry☆77Updated last year
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated 3 weeks ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated last week
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- eChem: Jupyter book on theoretical chemistry☆108Updated 2 weeks ago
- Quantum Chemistry Web Platform☆71Updated this week
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆91Updated this week
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- ☆65Updated 3 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 3 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- A Python toolkit for the analyis of lipid membrane simulations☆33Updated this week
- An open-source effort towards accessible polymer data☆39Updated 4 years ago
- ☆91Updated 3 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- ☆62Updated 3 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- A template for Python packages. Developed by the @quantum-accelerators☆62Updated this week
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆29Updated 2 weeks ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated last week
- Quick Reaction Coordinate using Python☆39Updated last year