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spyrmsd
📐 Symmetry-corrected RMSD in Pythongnina-torch
🔥 PyTorch implementation of GNINA scoring function for molecular dockingHartree-Fock
Solution of Hartree-Fock equations within Pople's STO-3G basis setirc
Transfrormation between Cartesian coordinates and redundant internal coordinatesaescore
Learning Protein-Ligand Affinity with Atomic Environment Vectorsgsoc19
☀️ CNN Scoring for Flexible Docking - Google Summer of Code 2019 ☀️PDBbind-docking
PDBbind Dockingcode-snippets
Code snippets for different tasks and projectsCubeTools
Small toolbox to manipulate Gaussian Cube filesgninatorch-hf
🤗 Hugging Face space for gnina-torch 🔥BertelsmannAI
🤖 Bertelsmann Technology Scholarship - Udacity AI Track 🤖densitymatch
Match libmolgrid densitiesgenerative3d
Scripts to run liGANslurm-scripts
Dump of SLURM scriptsspyrmsdkit
MDAnalysis Kit (MDAKit) for SPyRMSDLove Open Source and this site? Check out how you can help us