Dr. Amit Kumar
University of St. Andrews

Dr. Challenger Mishra
Cambridge University

Dr. William Peveler
University of Glasgow

Dr. Melanie Jimenez
University of Strathclyde

Dr. Xavier Bugaut
University of Strasbourg

DFT:

• Chemcraft
• Avogadro(free)
• Iboview (free,shiny orbitals and much more)

Machine Learning/Descriptors:

• Morfeus(automated descriptors and much more)
• MolSimplify (automated screening)
• RDKit (mol. fingerprints)

Online Topographic Steric Maps:

• SambVca(steric from xyz-coordinates)

Mac in Chemistry:

• https://www.macinchem.org/
• Convert files with iBabel:https://www.macinchem.org/ibabel/version4/iBabel4_0.php
• Get Conda to install iBabel:https://docs.conda.io/projects/conda/en/latest/user-guide/getting-started.html

OC Lecture Notes

• https://ekwan.github.io/notes.html

How to run windows programs on Mac (like Chemcraft): 

up to MacOs Mojave with wine:
https://www.davidbaumgold.com/tutorials/wine-mac/

For MacOs Catalina/BigSur with wine bottler: https://www.youtube.com/watch?v=vkQj0lZFz6I
Some stuff about Conda: https://www.youtube.com/watch?v=23aQdrS58e0

Blender Tutorials from Luminous Lab:
https://bit.ly/3GAFPBr

Deep learning in Chemistry:
https://dmol.pub/intro.html

︎n_vonwolff

@vonwolffchem.bsky.social

orcid.org/0000-0001-8108-5365

niklas.von-wolff@u-paris.fr