A novel approach to pose selection in protein-ligand docking based on graph theory.
GPL-3.0 License
Statistics for this project are still being loaded, please check back later.
Protein Recognition Index (PRI), measuring the similarity between H-bonding features in a given c...
RESP with inter- and intra-molecular constraints in Psi4.
Official git repository for Biopython (originally converted from CVS)
Visual Python and C++ nanosecond profiler, logger, tests enabler
A library of extension and helper modules for Python's data analysis and machine learning libraries.
Automated Multi-Locus Sequence Analysis phylogenetic tree construction software
A collection of useful tutorials for Protein Science
Learning Protein-Ligand Affinity with Atomic Environment Vectors
📐 Symmetry-corrected RMSD in Python
Tools for generating hydrogen-bond interaction visualizations from Hbind
Python implementation of 3D Zernike moments with PyTorch
screenlamp is a Python toolkit for hypothesis-driven virtual screening
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Open source code for AlphaFold.
Code for running RFdiffusion