My goal is to link my two favourite subjects together (organic chemistry and computer science) and share it with the world. As a drug designer I use these lists, algorithms, visualizations I made for myself for what I think is my style of cheminformatics and helps me determine and rationalize drug candidate selection. Chemical data is hard to gather, organize, translate, and visualize. I spent some time learning a mix of english language, chemical language IUPAC, art, digital art, statistics, machine learning, and chemical graph theory and combined them into a python package so people use this data freely across the world and the same tools I use. It's part of my PhD and I'm hoping my stuff is useful to communities and help bridge knowledge together to design better drugs. Please visit the website to check out the knowledge graph in it's current state and the github repository to see the status of the code development. Currently, my product is at 40,000 downloads. I hope to expand it further and eventually publish it as part my degree upon graduation.

GlobalChem

A chemical knowledge graph toolkit of common small molecules

A chemical knowledge graph toolkit of common small molecules