molecular-structures

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

Working with molecular structures in pandas DataFrames

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

Molecode presents molecules as code and enables LLMs to operate and reason on chemistry directly.

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Learning Universal Representations of Intermolecular Interactions with ATOMICA

A data set of 20 million calculated off-equilibrium conformations for organic molecules

The architector python package - for 3D metal complex design. C22085

Official implementation of pre-training via denoising for TorchMD-NET

Analysis of non-covalent interactions in MD trajectories

🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇

Shape-based alignment of molecules using 3D point-based representation

A collection of molecular optimisers and property calculators for use with stk.

Molecular Visualization powered by Plotly

Script to facilitate the making of horizontal scripts

Predict scalar coupling in molecules

Chempleter is a lightweight generative model to predict syntactically valid extensions of molecular structures.

Molecular viewer [Work in progress]

Shape-based alignments for identifying bioisosteric replacements or scaffold-hopping using SENSAAS

POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.