arebruvold/dtu_cheminformatics: Mirroring first
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