MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
☆31Dec 16, 2023Updated 2 years ago
Alternatives and similar repositories for covid
Users that are interested in covid are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- A python API for fragalysis (fragalysis.diamond.ac.uk)☆13May 22, 2023Updated 3 years ago
- ☆21Jul 16, 2020Updated 6 years ago
- A distributed compute and database platform for quantum chemistry.☆168Updated this week
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆201Sep 16, 2026Updated 3 weeks ago
- The MDAnalysis Toolkits Registry☆19Oct 4, 2026Updated last week
- A software research tool for the analysis of structural communication in protein ensembles☆14Mar 24, 2022Updated 4 years ago
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Jul 2, 2024Updated 2 years ago
- Research and documentation on package management☆24Sep 2, 2021Updated 5 years ago
- A Python toolkit for the analyis of lipid membrane simulations☆37Jun 20, 2026Updated 3 months ago
- Augmented Reality App☆10Nov 24, 2016Updated 9 years ago
- UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine lear…☆29Aug 13, 2026Updated 2 months ago
- How to analyze molecular dynamics data with PyEMMA☆88May 29, 2019Updated 7 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Quantum chemistry program executor and IO standardizer (QCSchema).☆210Aug 18, 2026Updated last month
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- ☆25Oct 30, 2020Updated 5 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆92May 28, 2026Updated 4 months ago
- development repository for PyInteraph2☆23Jun 18, 2026Updated 3 months ago
- An open-source, online textbook introducing Python programming to chemistry students☆27Dec 7, 2020Updated 5 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Sep 24, 2023Updated 3 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆15May 21, 2020Updated 6 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆465Dec 15, 2025Updated 9 months ago
- ☆18Jul 26, 2024Updated 2 years ago
- Repository for the molecular structures related with Corona virusses and their re-processing☆64Updated this week
- A Schema for Quantum Chemistry☆106Sep 16, 2026Updated 3 weeks ago
- Modeling and Bayesian analysis of fluorescence and absorbance assays.☆19Sep 20, 2021Updated 5 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated 2 years ago
- LOOS: a lightweight object-oriented structure analysis library☆130Jul 9, 2026Updated 3 months ago
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆22Jan 23, 2019Updated 7 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A repo for analysis of ensembles of protein-ligand complexes☆30Sep 30, 2026Updated 2 weeks ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Sep 13, 2023Updated 3 years ago
- Scripts and input files associated with docking and free energy calculations for the COVID Moonshot☆59Feb 19, 2023Updated 3 years ago
- This is a repo used for CTBP tech talks☆13Nov 12, 2025Updated 11 months ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆37Mar 11, 2026Updated 7 months ago
- ☆44Feb 15, 2022Updated 4 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆103Aug 10, 2026Updated 2 months ago