RESP with inter- and intra-molecular constraints in Psi4.
LGPL-3.0 License
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Learning Protein-Ligand Affinity with Atomic Environment Vectors
Python tools for analysis of chemical compounds.
The aim of auto-paper is to give you tips, tricks, and tools to accelerate your publication rate ...
A deep learning package for many-body potential energy representation and molecular dynamics
Combinatorial Complex Score-based Diffusion model using stochastic differential equations
📐 Symmetry-corrected RMSD in Python
Combining Psi4 and Numpy for education and development.
PyPSA: Python for Power System Analysis
Python module for quantum chemistry
QM-based enzyme model generation and validation.
Python package for computing Kerr quasinormal mode frequencies, separation constants, and spheric...
Quick tools for materials chemistry
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows av...
A collection of useful tutorials for Protein Science