rdkit / rdkit-tutorialsLinks
Tutorials to learn how to work with the RDKit
☆301Updated 2 years ago
Alternatives and similar repositories for rdkit-tutorials
Users that are interested in rdkit-tutorials are comparing it to the libraries listed below
Sorting:
- A Python wrapper for PaDEL-Descriptor software☆218Updated 6 months ago
- ChEMBL database structure pipelines☆229Updated 2 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆257Updated 5 months ago
- Some useful RDKit functions☆209Updated 2 weeks ago
- CReM: chemically reasonable mutations framework☆251Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆448Updated 2 weeks ago
- Molecule Validation and Standardization☆175Updated 5 years ago
- ☆363Updated 5 months ago
- RDKit related blog posts, notebooks, and data.☆147Updated last week
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆241Updated 2 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆321Updated last year
- Scoring of shape and ESP similarity with RDKit☆228Updated 2 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆270Updated last year
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆334Updated this week
- Python wrapper for the IBM RXN for Chemistry API☆222Updated last month
- add-on to plotly which show molecule images on mouseover!☆257Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆604Updated last week
- Software package for computer aided synthesis planning☆241Updated last year
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆235Updated last month
- Interactive molecule viewer for 2D structures☆226Updated last week
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆272Updated 2 years ago
- Official Python client for accessing ChEMBL API☆425Updated 9 months ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆401Updated last year
- Cloud-based molecular simulations for everyone☆456Updated 2 weeks ago
- active learning for accelerated high-throughput virtual screening☆195Updated last year
- a molecular descriptor calculator☆445Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆151Updated 2 years ago
- HTMD: Programming Environment for Molecular Discovery☆268Updated 4 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆187Updated 3 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆191Updated 4 years ago