Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
GPL-3.0 License
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows av...
Combinatorial Complex Score-based Diffusion model using stochastic differential equations
Open source code for AlphaFold.
Solvers/annealers for simulated quantum annealing on CPU and CUDA(NVIDIA GPU).
Python package for computing Kerr quasinormal mode frequencies, separation constants, and spheric...
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
Python tools for analysis of chemical compounds.
Python module for quantum chemistry
Automated Multi-Locus Sequence Analysis phylogenetic tree construction software
Learning Protein-Ligand Affinity with Atomic Environment Vectors
Visualization and editing of periodic molecular structure files.
Quick tools for materials chemistry
QM-based enzyme model generation and validation.
Python implementation of 3D Zernike moments with PyTorch
Quantitative Image Analysis in C++, MATLAB and Python