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Project ideas for improving your Python data analysis skills
How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361
This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaboration with the RCSB Protein Data Bank.
Recommended textbooks from my undergrad at Imperial College London
A Python package for processing molecules with RDKit in scikit-learn
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Generate molecular fingerprints using RDKit
Interaction Fingerprints for protein-ligand complexes and more
This repository contains everything you need to become proficient in Scikit learn
A high level cheminformatics package for the Scientific Python stack, built on RDKit.
A foundational package for molecular predictive modelling
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
📊 Path to a free self-taught education in Data Science!
Python Data Science Handbook: full text in Jupyter Notebooks
Contains code for generating and fitting data for isothermal titration calorimetry
This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep learning.
Official Python client for accessing ChEMBL API
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse