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:
- ☆14Updated 2 years ago
- ☆27Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 2 months ago
- ☆17Updated last year
- Python API for Pharmer☆12Updated 5 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 7 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 2 weeks ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Synthetic Bayesian Classification☆43Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last week
- ☆45Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆23Updated last year
- ☆26Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated 2 years ago
- ☆27Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆14Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- ☆12Updated 3 years ago
- ☆29Updated last year
- ☆28Updated last year