MolSSI-Education / python-package-best-practices
Hands-on workshop showing good software development practices to create a Python package.
☆38Updated 11 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
- Physical validation of molecular simulations☆56Updated this week
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated 2 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆63Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- ☆58Updated this week
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- ☆64Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆31Updated 5 years ago
- TUPÃ was developed to analyze electric field properties in molecular simulations☆20Updated 11 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated 11 months ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 5 months ago
- A Python toolkit for the analyis of lipid membrane simulations☆30Updated 3 weeks ago
- Package for reading, analysis and visualization of metadynamics HILLS☆34Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆46Updated this week
- Automatic MARTINI parametrization of small organic molecules☆66Updated 4 months ago
- ☆13Updated 10 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆54Updated last month
- ☆25Updated 3 years ago
- ☆37Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆49Updated 10 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆40Updated last year
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆52Updated 3 months ago