Manipulation and analysis of geometric objects
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Python library for loading and using triangular meshes.
- mesh
- triangular-meshes
- geometry
- python
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
Python package for graph neural networks in chemistry and biology
- deep-learning
- graph-neural-networks
- dgl
- cheminformatics
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
- deep-learning
- pytorch
- deep-chemistry
- graph-neural-network
GEARS is a geometric deep learning model that predicts outcomes of novel multi-gene perturbations
🗺️ List of GeoJSON invalid geometry issues with example files
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery