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12 search results found

Molecularnodes ⭐ 729

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

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

Moleculekit ⭐ 183

MoleculeKit: Your favorite molecule manipulation kit

Moleculargraph.jl ⭐ 177

Graph-based molecule modeling toolkit for cheminformatics

Transformer M ⭐ 90

[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)

Ani1_dataset ⭐ 71

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

Denoptim ⭐ 31

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

Atoms In Molecules Neural Network Potential

A cross-platform application for visualization of molecular databases.

Swarm Cg ⭐ 17

Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

Graph Inference on MoLEcular Topology

A lightweight, 3D molecular viewer for JavaScript and PureScript applications.

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