zielesny / ErtlFunctionalGroupsFinderLinks
ErtlFunctionalGroupsFinder for CDK
☆18Updated last year
Alternatives and similar repositories for ErtlFunctionalGroupsFinder
Users that are interested in ErtlFunctionalGroupsFinder are comparing it to the libraries listed below
Sorting:
- ☆45Updated 4 years ago
- ☆12Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆17Updated last year
- ☆28Updated last year
- Synthetic Bayesian Classification☆44Updated 4 years ago
- ☆27Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 3 weeks ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 2 months ago
- ☆29Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆26Updated last year
- ☆21Updated 4 years ago
- ☆27Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- ☆34Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆26Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago