zielesny / ErtlFunctionalGroupsFinder
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:
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆24Updated last month
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last month
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 3 weeks ago
- ☆45Updated 4 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- ☆26Updated last year
- ☆28Updated last year
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- Contributed and additional nodes for maize☆14Updated last month
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆34Updated last year
- ☆16Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- ☆26Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆14Updated 3 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- Python API for Pharmer☆12Updated 5 years ago
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 7 months ago
- ☆20Updated 2 years ago
- ☆12Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆42Updated 3 months ago