inchikey

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A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units

lcd oms smiles pld inchi asa inchikey sbu porosity mofstructure

R functionalites for ChemSpider's new API services

r tidyverse cas-number api-wrapper post get chemspider r-package smiles chemical-information inchi inchikey

Query and processing code to support the publication "Wikipedia curation and the US-EPA CompTox Chemicals Dashboard" (Sinclair et al. 2022)

data chemistry cheminformatics wikipedia open-data wikipedia-api epa smiles wikipedia-scraper fair-data inchikey inchi-key comptox

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