Toolbox for molecular animations in Blender, powered by Geometry Nodes.
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Updated
Jun 30, 2024 - Python
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Official Repository for the Uni-Mol Series Methods
🚂 Python API for Emma's Markov Model Algorithms 🚂
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
MoleculeKit: Your favorite molecule manipulation kit
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Atoms In Molecules Neural Network Potential
A Consensus Docking Plugin for PyMOL
A python toolkit for analysing membrane protein-lipid interactions.
FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
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
ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.
Graph Learning with Generative Pretrained Transformers
protein conformational spaces meet machine learning
blend molecules!
Modeling molecular ensembles with scalable data structures and parallel computing
Graph Inference on MoLEcular Topology
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