GSoC Introduction - Chemistry & Computation

[Alex W]

Hi everybody!

My name is Alexandra (please call me Alex) and I have used Python for 5 years now to do data analysis and code small machine learning applications. Recently, I got really into exploring quantum computing with Qiskit, Cirq and the OpenFermion package (OpenFermion aims to calculate fermions' Hamiltonians etc. using quantum computation).

Currently, I am studying Medicinal Chemistry in the last BSc-year. I would love to join your team this summer and contribute to the more chemistry-related projects #1, #2 and #5. As my BSc-thesis topic is "Machine learning in antibiotic discovery" where molecular representations (e.g. QSAR-descriptors or molecular graph representations) and receptor-based design are crucial ... maybe project #2 ("Generalise Groups") would be the best fit?

My LinkedIn is: https://www.linkedin.com/in/alex-waldherr/

I really want to code, learn and grow during this summer!

Looking forward to hearing from you soon. Best regards,

Alex

[Lily Wang]

Hi Alex,

Welcome to MDAnalysis and GSoC! To get you started, we recommend that you get familiar with MDAnalysis (see the blog post  and the FAQ ). We recommend to do the Quickstart Tutorial and read the User Guide to get a better sense of what MDAnalysis does and how it is used. Then work on an issue — we ask all GSoC applicants to have a merged contribution to MDAnalysis.  

Hopefully working a little with MDAnalysis will give you a feel for which project would suit you best; we’re also open to your own proposals. We’re happy to talk about projects when you have specific questions. Could you please let us know your GitHub handle? This way we can consolidate any issues/PRs you contribute to with this introduction and any other interactions we have with you on the developers list.

Cheers,

Lily

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[Lily Wang]

Dear Alex,

This is just a reminder that the deadline for applications is April 13th. We do not seem to have any merged pull requests from you (which is a requirement for the MDAnalysis application process). If you are still interested, please do open a pull request as soon as possible. We have pointers to resources at the user guide (https://userguide.mdanalysis.org/stable/contributing_code.html#), blog post (https://www.mdanalysis.org/2021/03/09/gsoc2021/) and FAQ (https://github.com/MDAnalysis/mdanalysis/wiki/GSoC-FAQ).

Feel free to share your draft application too and we'll try to give feedback before the deadline.

Cheers,

Lily