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.
☆127Jul 3, 2025Updated 11 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:
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆24Oct 2, 2024Updated last year
- ☆13Jun 9, 2021Updated 5 years ago
- An Neural Networks based QSAR Model and a Connector to SSD☆10Sep 29, 2017Updated 8 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆84Jul 8, 2025Updated 11 months ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Nov 4, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆15Sep 26, 2024Updated last year
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- toxpiR R package for the Toxicological Priority Index (ToxPi) algorithm.☆11May 6, 2026Updated last month
- Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME s…☆24Apr 14, 2020Updated 6 years ago
- ☆77Aug 3, 2023Updated 2 years ago
- Chemprop benchmarking scripts and data for v1☆33Jun 4, 2024Updated 2 years ago
- ☆10Feb 3, 2025Updated last year
- Electronegativity equilibration model for atomic partial charges☆26Mar 9, 2026Updated 3 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Hierarchical template correction for chemical reactions☆22Aug 9, 2024Updated last year
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆10Feb 7, 2017Updated 9 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- ☆15Jan 21, 2025Updated last year
- PyMOL Plugin for displaying polar contacts☆20Mar 11, 2019Updated 7 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆98Feb 16, 2023Updated 3 years ago
- a molecular descriptor calculator☆474Feb 7, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆74May 20, 2026Updated 3 weeks ago
- active learning for accelerated high-throughput virtual screening☆207Jun 15, 2024Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 7 months ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆17Sep 29, 2023Updated 2 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated last month
- ☆16May 11, 2016Updated 10 years ago
- US EPA's Toxicity Forecaster (ToxCast) Pipeline. More information on the ToxCast program available here: https://www.epa.gov/comptox-tool…☆44Mar 2, 2026Updated 3 months ago
- Mass spectral library manager☆13Apr 9, 2020Updated 6 years ago
- River version of the Full Multi framework☆10Jul 6, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Nov 17, 2022Updated 3 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 9 months ago
- Open-source tool for synthons-based library design.☆89Jan 8, 2025Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 2 months ago
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- ☆17Oct 29, 2025Updated 7 months ago