PatWalters / resources
A Highly Opinionated List of Open Source Cheminformatics Resources
☆184Updated 3 years ago
Related projects: ⓘ
- MoleculeKit: Your favorite molecule manipulation kit☆198Updated last week
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- Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…☆141Updated 6 months ago
- CReM: chemically reasonable mutations framework☆198Updated 4 months ago
- ChEMBL database structure pipelines☆186Updated 2 weeks ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆141Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆163Updated 2 years ago
- Python wrapper for the IBM RXN for Chemistry API☆167Updated 4 months ago
- Python for chemoinformatics☆106Updated 3 years ago
- A curated list of resources for machine learning for small-molecule drug discovery☆194Updated 9 months ago
- Tutorials to learn how to work with the RDKit☆254Updated last year
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- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆185Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆204Updated 4 months ago
- Interactive molecule viewer for 2D structures☆207Updated 8 months ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆284Updated 3 weeks ago
- active learning for accelerated high-throughput virtual screening☆159Updated 3 months ago
- add-on to plotly which show molecule images on mouseover!☆237Updated 5 months ago
- Facilitates searching, screening, and organizing large chemical databases☆157Updated 6 months ago
- RDKit related blog posts, notebooks, and data.☆115Updated last month
- A Python wrapper for PaDEL-Descriptor software☆179Updated 10 months ago
- Experiments with expanded ensembles to explore chemical space☆179Updated 9 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆177Updated last year
- Explainer for black box models that predict molecule properties☆281Updated 3 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆313Updated last week
- Some useful RDKit functions☆131Updated last month
- Molecule Validation and Standardization☆153Updated 4 years ago
- Scoring of shape and ESP similarity with RDKit☆205Updated last year
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆253Updated 10 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆153Updated 3 years ago