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A tiny script for displaying Nciplot surfaces in PyMOL
Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
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pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and molecular dynamics trajectories of these.
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
This is the repository for the Stmol project, a Streamlit component that uses py3Dmol to render molecules.
Standalone charge assignment from Espaloma framework.
A COMPLETELY UNOFFICIAL curated list of projects, tools, documentation and resources related to the Framework Laptop
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A text-guided diffusion model for crystal structure generation
Collection of tools to help initialize and manipulate geometries in two and three dimensions.
A high performance Python graph library implemented in Rust.
An interactive structure/property explorer for materials and molecules
An extremely fast Python linter and code formatter, written in Rust.
A fragment-based molecular assembly toolkit
Converts an xyz file to an RDKit mol object
A GUI to support data-driven optimisation for chemical tasks
Jupyter notebooks and other resources for Think Python by Allen Downey, published by O'Reilly Media.
Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals and analysing crystal databases using machine-learning.
C-library for calculating Solvent Accessible Surface Areas
Coarse-grained Diffusion for Metal-Organic Framework Design
Master the command line, in one page
Automated calculation of cavity in molecular cages
A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach