Computational Chemistry Library

Inspiration

I'm inspired by the possibility to learn more about this field of computational science through experimentation.

What it does

I didn't have time to create an interface yet, but it can work as a library for modeling molecules.

How I built it

I watched part of TMP Chem's computational chemistry playlist on YouTube to learn the formulas. I didn't look at his Python code, but I closely modeled my program after his formulas.

Challenges I ran into

I had issues with finding a CSV file of the periodic table of elements that used units that I could identify, so I wrote a Python script to scrape the relevant data off of periodictable.com.

Accomplishments that I'm proud of

I made my own functions for the dot product and the cross product.

What I learned

I learned a lot about C++, which is a fairly new language to me. I had never used pointers or structs before, so I had a lot of Googling to do.

What's next for Computational Chemistry Library

My current vision is to compile the C++ code to Web Assembly and create a distributed network of web browsers around the world that could use molecular docking to model the way bio-molecules fit into each other.

Built With

• beautiful-soup
• c++
• python
• requests