MolSSI-Education / python-package-best-practicesLinks
Hands-on workshop showing good software development practices to create a Python package.
☆41Updated last year
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☆56Updated last week
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last week
- Enable cheminformatics and quantum chemistry☆75Updated last year
- Quantum Chemistry Web Platform☆70Updated 4 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- ☆65Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- ☆31Updated 11 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 9 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 8 months ago
- References, presentations and other resources☆15Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆74Updated this week
- Package for reading, analysis and visualization of metadynamics HILLS☆35Updated last year
- Draw molecules with plotly!☆47Updated 3 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- ☆60Updated last week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆40Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆30Updated last year
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆77Updated this week
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 3 years ago
- An open-source effort towards accessible polymer data☆35Updated 4 years ago
- ☆91Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 11 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆53Updated 6 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year