cdk / cdkbookLinks
Groovy Cheminformatics with the Chemistry Development Kit
☆44Updated last month
Alternatives and similar repositories for cdkbook
Users that are interested in cdkbook are comparing it to the libraries listed below
Sorting:
- ☆32Updated 8 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆64Updated 2 weeks ago
- MOlecule fRagmenTAtion fRamework☆27Updated this week
- A Python wrapper for the Chemistry Development Kit (CDK)☆38Updated 4 months ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- ☆33Updated last year
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆79Updated 4 years 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
- ☆91Updated 3 years ago
- Python-based Informatics Kit for Analysing Chemical Units☆74Updated last month
- A Python library for structural cheminformatics☆103Updated last month
- In silico chemical library engine for high-accuracy chemical property prediction☆62Updated 8 months ago
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆81Updated 6 months ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆68Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated last week
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆45Updated 3 weeks ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆22Updated 3 weeks ago
- Python for chemoinformatics☆112Updated 4 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated 2 months ago
- The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websear…☆85Updated 3 months ago
- Molecular standardisation tool☆77Updated 5 years ago
- ☆26Updated 4 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Updated 11 months ago
- A Consensus Docking Plugin for PyMOL☆79Updated last year
- Compilation of chemoinformatics and machine learning techniques☆62Updated 5 months ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 11 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆93Updated last month
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆74Updated 2 years ago