chemminer is bunk b/c of external java dependency. Get people setup with reticulate, and introduce rdkit as well as cookbook code for integration of common rdkit functions into R. Examples include:
drawing from smiles & chemically aware tables (w/ flextable)
substructure search
chemical fingerprints
This could also expand into a chapter on cheminformatics. If that's the case, can include the PubChem CAS smiles search for chemical information.
DavidRossHall
commented
1 year ago
chemmineris bunk b/c of external java dependency. Get people setup with reticulate, and introducerdkitas well as cookbook code for integration of commonrdkitfunctions into R. Examples include:flextable)This could also expand into a chapter on cheminformatics. If that's the case, can include the PubChem CAS smiles search for chemical information.