use pubchem rest and view APIs to retrieve structures, CIDs (if a name or inchikey is given), synonyms, and optionally vendor data, when available.
import.adap.kdb(
ramclustObj = NULL,
annotations = NULL,
min.score = 700,
annotate = TRUE,
manual.name = TRUE
)returns a ramclustR structured object suitable for down stream processing steps.
ramclustR object to be annotated.
file name/path to annotations .xlsx file. generally 'simple_export.xlsx'
700 (out of 1000) by default
logical. TRUE by default. for now please leave default
when looking up inchikey/names, should manual input be used to fill ambiguous names? generally recommend TRUE
Corey Broeckling
useful for moving from chemical name to digital structure representation. greek letters are assumed to be 'UTF-8' encoded, and are converted to latin text before searching. if you are reading in your compound name list, do so with 'encoding' set to 'UTF-8'.