NIEHS / OPERALinks
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.
☆81Updated 6 months ago
Alternatives and similar repositories for OPERA
Users that are interested in OPERA are comparing it to the libraries listed below
Sorting:
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆96Updated 2 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆68Updated 3 years ago
- LillyMol Public Code☆130Updated 4 months ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆113Updated 6 months ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Updated 4 years ago
- Open-source tool for synthons-based library design.☆85Updated last year
- ☆77Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 8 months ago
- Molecular standardisation tool☆77Updated 5 years ago
- ☆91Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- Python for chemoinformatics☆112Updated 4 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆77Updated last year
- Interactive data analysis and visualisation with chemical intelligence☆143Updated last week
- ☆92Updated last year
- ☆32Updated 6 years ago
- ☆99Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆95Updated 2 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆97Updated 2 years ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- CheMeleon Descriptor-based Foundation Model☆100Updated last week
- AI-powered Virtual Screening☆85Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- Community-Maintained Version of mordred☆92Updated last week
- Python for chemoinformatics☆52Updated 6 years ago
- A meticulously curated resource list focused on computational methods for drug discovery.☆92Updated 2 months ago
- An implementation of Delaney's ESOL method using the RDKit☆62Updated 7 years ago