PLAMS

github.com/scm-nv/plams
Active91updated 2 weeks ago
Python
NOASSERTION

Python Library for Automating Molecular Simulation: input preparation, job execution, file management, output processing and building data workflows.

Sourced from

  • Awesome Python Chemistrygithub.com/scm-nv/plams
  • GitHubgithub.com/scm-nv/plams

Related resources

A module for solving and visualizing the Schrödinger equation.

Idle1.2K1 year ago
Python
BSD-3-Clause

A collection of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and transport processes.

Active8204 days ago
C++
NOASSERTION

End-to-end molecular dynamics engine built on PyTorch, enabling differentiable simulations with neural network potentials and GPU acceleration for machine learning-accelerated molecular dynamics (MIT License, 707+ stars)

Active7112 months ago
Python
MIT

Interaction Fingerprints for protein-ligand complexes and more.

Active5011 month ago
Python
Apache-2.0

Open Drug Discovery Toolkit, a modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc.

Stale4643 years ago
Python
BSD-3-Clause

Parameter/topology editor and molecular simulator with visualization capability.

Active4521 week ago
Python