Cookiecutter for Computational Molecular Sciences

github.com/molssi/cookiecutter-cms
Idle458updated 8 months ago
Python
MIT

Python-centric Cookiecutter for Molecular Computational Chemistry Packages by [MolSSL](https://molssi.org/)

Sourced from

  • GitHubgithub.com/molssi/cookiecutter-cms
  • Awesome Cheminformaticsgithub.com/molssi/cookiecutter-cms

Related resources

Webapp for generating conformers

Idle77 months ago
HTML

Deep learning package for many-body potential energy representation and molecular dynamics, achieving quantum-mechanical accuracy with classical MD efficiency (DeepModeling, Gordon Bell Prize 2020, 1.9k+ stars)

Active2K1 month ago
Python
LGPL-3.0

Molecular dynamics analysis

Active1.6K1 week ago
Python
NOASSERTION

Another list focuses on Python stuff related to Chemistry.

Idle1.4K11 months ago
NOASSERTION

An object-oriented, webGL based JavaScript library for online molecular visualization.

Active1K1 week ago
Jupyter Notebook
NOASSERTION

Deep learning framework for molecular docking extending AutoDock Vina with convolutional neural network scoring functions, achieving superior virtual screening enrichment and pose prediction across diverse target classes; widely adopted in pharmaceutical structure-based drug design (J. Cheminformatics, 915+ stars, actively maintained)

Active9551 month ago
C++
Apache-2.0