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1. aidockflow aidockflow Public

   AiDockFlow is an AI-accelerated virtual‑screening platform using active learning to efficiently explore vast chemical libraries. It is fully automated via a single configuration file, enabling rapi…

   Python

2. aizynthfinder-seq2seq-transformer aizynthfinder-seq2seq-transformer Public

   Research project and literature review focused on integrating SMILES-based retrosynthesis using sequence-to-sequence (Seq2Seq) and transformer models into AstraZeneca’s AiZynthFinder retrosynthetic…

   Python 1

3. biochemical-data-connectors biochemical-data-connectors Public

   A Python package providing a unified, consistent API to fetch data from major cheminformatics and bioinformatics databases. Includes connectors for ChEMBL, PubChem, BindingDB, and the Open Reaction…

   Python 1

4. ml-training-base ml-training-base Public

   A framework-agnostic library providing a robust, object-oriented template for building supervised learning pipelines. Features abstract base classes for trainers, data loaders, and environments wit…

   Python

5. paper-qa-chemistry paper-qa-chemistry Public

   Extends the Paper QA package for use with the author's Zotero database papers in organic chemistry, drug discovery & development, cheminformatics and the applications of machine learning to these a…

   Python

6. machine-learning-in-drug-discovery machine-learning-in-drug-discovery Public

   Literature review exploring the intersection of molecular representations, cheminformatics, and machine learning within the field of chemistry. Each section is supplemented with case studies presen…

   Jupyter Notebook