Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
☆62Feb 23, 2022Updated 4 years ago
Alternatives and similar repositories for qsar-tools
Users that are interested in qsar-tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆16Apr 10, 2019Updated 7 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- ☆65Oct 24, 2018Updated 7 years ago
- ☆14Jul 6, 2023Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 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.
- A collection of cheminformatics scripts that use rdkit☆71Jul 1, 2022Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆20Mar 11, 2019Updated 7 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- ☆10Apr 22, 2019Updated 7 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- ☆10May 17, 2021Updated 4 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆11Apr 22, 2024Updated 2 years ago
- This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics an…☆12Nov 22, 2023Updated 2 years ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- ☆32Apr 18, 2025Updated last year
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Oct 2, 2024Updated last year
- Deep learning AI for generating new molecules that bond to the COVID-19.☆12Sep 17, 2020Updated 5 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A lightweight generic cheminformatics toolkit☆20Apr 14, 2016Updated 10 years ago
- DockCADD An automated computational framework for molecular docking☆15Mar 31, 2026Updated last month
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆65Updated this week
- AI-powered Virtual Screening☆88Jun 23, 2023Updated 2 years ago
- OpenBabel wrapper package for R☆10Mar 12, 2026Updated last month
- A deep learning framework for molecular docking☆901Feb 26, 2026Updated 2 months ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Oct 31, 2014Updated 11 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A platform to do RNA science☆27Mar 7, 2021Updated 5 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 2 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Nov 17, 2022Updated 3 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 5 months ago
- ☆17Apr 28, 2020Updated 6 years ago
- SMARTS: 'regular expressions' for chemical structures☆22Jun 21, 2018Updated 7 years ago
- A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoke…☆21Jan 15, 2017Updated 9 years ago