molecular-modeling topic
MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
gimlet
Graph Inference on MoLEcular Topology
pnerf
nablaDFT
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
enspara
Modeling molecular ensembles with scalable data structures and parallel computing
Swarm-CG
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
DENOPTIM
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
mol-draw
A lightweight, 3D molecular viewer for JavaScript and PureScript applications.
sensaas
Shape-based alignment of molecules using 3D point-based representation