NIEHS / OPERA
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.
☆74Updated 3 months ago
Alternatives and similar repositories for OPERA:
Users that are interested in OPERA are comparing it to the libraries listed below
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆97Updated 3 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆85Updated 3 months ago
- ☆91Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆58Updated last month
- Scoring of shape and ESP similarity with RDKit☆208Updated last year
- 3D pharmacophore signatures and fingerprints☆102Updated 2 weeks ago
- ☆15Updated 5 months ago
- QSARtuna: QSAR model building with the optuna framework☆109Updated 2 months ago
- ChEMBL database structure pipelines☆197Updated 4 months ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆32Updated 3 years ago
- Some useful RDKit functions☆154Updated 3 weeks ago
- A python package for chemical space visualization.☆129Updated last month
- ☆72Updated last year
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆57Updated 2 years ago
- Kinase-focused fragment library☆64Updated 3 weeks ago
- binding free energy estimator 2☆109Updated last month
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆62Updated 2 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆112Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆134Updated last year
- ☆70Updated 4 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- Python for chemoinformatics☆109Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆70Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆161Updated last month
- rdkit scripts making life easier☆61Updated last week
- Interactive data analysis and visualisation with chemical intelligence☆104Updated this week
- Auto3D generates low-energy conformers from SMILES/SDF☆152Updated 5 months ago
- CReM: chemically reasonable mutations framework☆213Updated 3 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆180Updated last month