5 projects
hedgehog
Hierarchical Evaluation of Drug GEnerators tHrOugh riGorous filtration
matcha
Matcha: Multi-Stage Riemannian Flow Matching for Accurate and Physically Valid Molecular Docking
posecheck-fast
Fast docking evaluation metrics: symmetry-corrected RMSD and PoseBusters filters
fukui-net
A neural network for predicting Fukui indices using Kernel-based Attention Networks (KAN) with Chebyshev graph convolutions
lpce
Ligand-protein complex extraction
