hacked code to bicluster molecules using rdkit and scikitlearn
GNN trained on the ZINC dataset (graph-level regression)
This is just a follow along tutorial from a blog where I got introduced to the atomic-design principles and tried to test it on with React. credits: https://dev.to/sanfra1407/how-to-organize-your-components-using-the-atomic-design-dj3#atomic-design
Bash Script to iterate through .TIF Images in a folder and run the OSRA program to attempt to convert the TIF images into ChemDraw files (.CDXML).
Notebooks used for content of youtube @chemicalstories channel videos
Windows 10 Stand-Alone Application: Create SVG Biology Drawings
MCUL simplifies the logic behind organizing atoms into molecules
A web page that displays 3-dimensional ball and stick models of various molecules.
pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and molecular dynamics trajectories of these.
A data science project completed in collaboration with AstraZeneca as part of the course DIT892. The project focused on analyzing ECFP4 fingerprint bit flipping as a method for identifying nearby and novel molecular structures.
π΅πππππΊππ ππ ππππ ππππππ πππ ππππ π πππ ππππ (πππ π πππππ ππ πππππππ), ππ πππ πππππ ππππ πππ πππ’ -- ππππ πππ’ππ π ππππππππππ ππππππ’ π πππ πππ πππ πππππππ’ πππ ππππ πππππππππ ππππππ.
Windows 10 Stand-Alone Application: Create SVG Chemistry Drawings
Add a description, image, and links to the molecules topic page so that developers can more easily learn about it.
To associate your repository with the molecules topic, visit your repo's landing page and select "manage topics."