Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.
☆82Jul 8, 2025Updated 8 months ago
Alternatives and similar repositories for OPERA
Users that are interested in OPERA are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆77Aug 3, 2023Updated 2 years ago
- US EPA's Toxicity Forecaster (ToxCast) Pipeline. More information on the ToxCast program available here: https://www.epa.gov/comptox-tool…☆41Mar 2, 2026Updated 3 weeks ago
- ☆14Oct 16, 2022Updated 3 years ago
- The R package "httk" provides free, open-source data and models for toxicokinetics. The models are designed to use chemical-specific in v…☆30Sep 15, 2025Updated 6 months ago
- ☆13Jul 13, 2019Updated 6 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆120Jul 3, 2025Updated 8 months ago
- ☆10Sep 25, 2019Updated 6 years ago
- ☆11Apr 10, 2022Updated 3 years ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆38Sep 9, 2025Updated 6 months ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago
- ☆14Jul 6, 2023Updated 2 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Oct 2, 2024Updated last year
- ☆24Jul 23, 2025Updated 8 months ago
- The graph-convolutional neural network for pka prediction☆94Jan 11, 2024Updated 2 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Mar 25, 2023Updated 2 years ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆24Jun 17, 2024Updated last year
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 6 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 5 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Mar 29, 2022Updated 3 years ago
- Publications of all kind based on the Open Systems Pharmacology Suite☆17Aug 1, 2022Updated 3 years ago
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated last year
- ☆13Jul 24, 2024Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Utility functions for modelling and simulation workflows within esqLABS organization☆42Updated this week
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Mar 10, 2026Updated last week
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆42Jul 11, 2024Updated last year
- An implementation of Delaney's ESOL method using the RDKit☆62Sep 6, 2018Updated 7 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- ☆32Jan 16, 2020Updated 6 years ago
- ☆35Mar 8, 2024Updated 2 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- Python library and command-line tool for extracting compounds from scientific literature. Written in Python.☆47Jun 1, 2020Updated 5 years ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- The Chemistry Development Kit☆575Mar 14, 2026Updated last week
- ☆11Apr 22, 2024Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ☆25Nov 14, 2024Updated last year
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆84Nov 13, 2025Updated 4 months ago