Lists (1)
Stars
The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multic…
Scrapy, a fast high-level web crawling & scraping framework for Python.
Communication pathway analysis within protein-nucleic acid complexes
easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems and to enable charge restraints on specific atoms.
The Rocq Prover is an interactive theorem prover, or proof assistant. It provides a formal language to write mathematical definitions, executable algorithms and theorems together with an environmen…
✅❌Evolutionary protein-protein interface classifier
Ghidra is a software reverse engineering (SRE) framework
scikit-learn: machine learning in Python
Open source codebase powering the HuggingChat app
DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models
Application to assign secondary structure to proteins
Biomolecular simulation trajectory/data analysis.
MDAnalysis is a Python library to analyze molecular dynamics simulations.
An open library for the analysis of molecular dynamics trajectories
Simple visual programming environment for jupyterlab
Multi-platform emulator of TI Nspire calculators
OpenMM is a toolkit for molecular simulation using high performance GPU code.