PubChemLite for Exposomics

This is the repository for regular updates of the PubChemLite for Exposomics data collection. PubChemLite for Exposomics is a subset of
PubChem selected from major
categories of the
Table of Contents
page at the PubChem Classification Browser, described in
DOI:10.1186/s13321-021-00489-0.

PubChemLite for Exposomics is compiled from 10 categories:
AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo,
SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification.

PubChemCIDs have been collapsed by InChIKey first block, reporting the
structure from the most annotated CID, plus related CIDs. Entries that
will be ignored by MetFrag (salts, disconnected substances) or cause
errors (e.g. transition metals) have been removed. The Patent and
PubMed ID counts are extracted from files on the PubChem FTP site. The
`AnnoTypeCount' term counts how many of the categories are represented, the
subsequent column (named per category) counts the number of annotation
categories available in the next sub-category of the TOC entry.

These files can be used `as is' as localCSV for
MetFrag Command Line.