Scienfific nomenclature and identifiers for chemicals

Source: R/data.R

A dictionary of over 78k chemical names and formulas from ZINC and Wikipedia. Only named chemicals are included form ZINC.

chemicals

Format

A data frame with 77975 rows and 8 variables.

Source

https://zinc.docking.org/substances

Variables

Variables:

  • name. Name of the chemical

  • formula. Formula of the chemical

  • inchi_key. A unique key, a structure-based chemical identifier, developed by IUPAC and the InChI Trust

  • smiles. Simplified Molecular Input Line Entry System) is a chemical notation

  • zinc_id. The id of the chemical on the ZINC website

  • zinc_url. URL for the chemical on the ZINC website

  • source. ZINC or Wikipedia

  • cas_number. unique identification number, assigned by the Chemical Abstracts Service (CAS)