chembl / GLaDOS
Web Interface for ChEMBL @ EMBL-EBI
☆46Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for GLaDOS
- A Python library for structural cheminformatics☆93Updated 8 months ago
- Structure-informed machine learning for kinase modeling☆52Updated this week
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆60Updated 5 months ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆63Updated 4 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆107Updated last year
- ☆32Updated 3 years ago
- Write reproducible code for getting and processing ChEMBL☆69Updated 9 months ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆29Updated 4 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆34Updated 10 months ago
- Simple package for fast molecular similarity searches☆113Updated 2 weeks ago
- ☆85Updated last year
- ☆27Updated 2 years ago
- Python for chemoinformatics☆50Updated 5 years ago
- ☆16Updated 5 years ago
- Calculation of interatomic interactions in molecular structures☆79Updated 2 months ago
- Materials from the 2016 RDKit UGM☆39Updated 7 years ago
- A collection of cheminformatics scripts that use rdkit☆61Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- pythonic interface to virtual screening software☆86Updated last year
- RDKit Tools for the IPython Notebook☆45Updated 6 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆78Updated last month
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆67Updated 3 years ago
- LABODOCK: A Colab-Based Molecular Docking Tools☆40Updated 9 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆76Updated 2 years ago
- Calculation of interatomic interactions in molecular structures☆69Updated 2 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated last year
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆32Updated last year