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Organic fluids are modeled using a pure substance database.
Filtering capabilities were also expanded in the PubChem Substance database.
This information is available through the PubChem substance database.
Unlike the ChEMBL database, the PubChem Substance database contains a high number of duplicates.
The Compound database (accession CID) contains the unique chemical structure abstracted from the Substance database.
The PubChem Compound database contains the unique chemical structure content found in the PubChem Substance database.
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The decision modules of KnowSEC deliver a significant added-value when compared to standard substance databases.
The supporting information for the paper entitled: PubChemRDF: towards the semantic annotation of PubChem compound and substance databases.
For example, to find all experimentally determined 3-D structures for substance records, one would use the PubChem Substance databases query: ""has deposited 3d experimental"[filter]".
Many thanks to the PubChem team (including Paul Thiessen, Lianyi Han, Jane He, Siqian He) who provided database API functions to retrieve data from Compound and Substance databases.
The chemical structure contents of the PubChem Compound and Substance databases was examined as a function of atom types and atom environments.
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