arebruvold/dtu_cheminformatics: Mirroring first

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Authors: arebruvold
Cited by: 0

Abstract

PubChem Property Lookup for R Vectorized R functions to retrieve chemical compound properties from the PubChem PUG REST API, with local RDS caching for fast repeated lookups. Features Lookup by compound name — pcprop_from_name_vec() resolves CAS, common names, IUPAC names, abbreviations, and synonyms via PubChem Lookup by InChIKey — pcprop_from_inchikey_vec() Automatic caching — results are saved to .rds files so repeated queries hit the local cache instead of the API Tidyverse-friendly — returns tibble-compatible output; works seamlessly inside mutate() and unnest()

Fields of Study & Subjects

Computational Drug Discovery Methods Data Analysis with R History and advancements in chemistry

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
3 March 2026
Language
EN