Code

My Code

• NiCOlit: https://github.com/truejulosdu13/NiCOlit

• Target Specific Dataset Design: https://github.com/ReismanLab/regio_dataset_design

Links to Web Apps or GitHub pages I enjoyed:

Cheminformatics:

• Greg Landrum RDKit-blog : https://greglandrum.github.io/rdkit-blog/
• Martin Vérot toolkit : http://perso.ens-lyon.fr/martin.verot/tools.php
• Peter Ertl website : https://peter-ertl.com/molecular/index.html
• The Chemiscope : https://chemiscope.org/
• Cheminfo.org : https://www.cheminfo.org/
• ReactionMap : http://cdb.ics.uci.edu/cgibin/reactionmap/ReactionMapWeb.py
• Nessa Carson website for Coding in Chemistry : https://supersciencegrl.co.uk/links/#Coding

Visualizing Chemical Space:

• Molplotly tutorial by Kjell Jorner.
• Chemplot
• The Chemiscope : https://chemiscope.org/

Books and Tutorials for Machine Learning in Chemistry:

• Andrew D. White : Deep Learning For Molecules and Materials: https://dmol.pub/index.html
• Data Chemist Handbook : https://data-chemist-handbook.github.io/

Computer Science:

• Understanding UMAP: https://pair-code.github.io/understanding-umap/
• Free online AI-courses by Piotr Skalski : https://github.com/SkalskiP/courses

Open-source ressources and documentation:

• Molecular modeling applications: https://opensourcemolecularmodeling.github.io/#helper-applications
• Conferences summary by Nessa Carson: https://supersciencegrl.co.uk/conferences

Chemistry:

• Visualization of molecular orbitals: OrbiMol
• Bond dissociation energies: UCSB website