Intro to Cheminformatics

UofTChem-Teaching / R4EnvChem

Textbook of R recipes and workflows for environmental chemists.

https://uoftchem-teaching.github.io/R4EnvChem/

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Open DavidRossHall opened 1 year ago

DavidRossHall commented 1 year ago

Add Chapter(s) on cheminformations;

Reticulate package for rdkit
webchem package to get pubchem info etc.
- talk about chemical identifiers
- differences in databases
making chemically aware tables

This info would be useful for ENV316, CHM310, CHM410, and research in general

DavidRossHall commented 1 year ago

Accessing chemical/tox databases (tox21...)

Also add some stuff on simple SMILES manipulation? regex...