Abstract: The RInChI is a canonical identifier for reactions which is widely used in reaction databases. It can be used to handle large collections of reactions and to link information from diverse data sources. How much information can it handle? Studies of the SAVI database, which contains more than a […]
InChI Tag: Data Extraction
6 posts
Evaluated Kinetic Data for Atmospheric Chemistry Description The IUPAC Task Group on Atmospheric Chemical Kinetic Data Evaluation is continuing to update and expand the evaluations, which have been published in a series of ten peer reviewed articles in J. Phys. Chem. Ref. Data, and six recent articles in Atmos. Chem. Phys. journals. […]
PubChem: Advancing chemical information through InChI Evan Bolton InChI in the Wild: Celebrating Over 20 years of InChI Development in Memory of InChI Developer Igor PletnevFall 2022 ACS National Meeting2022-08-21 Abstract: The PubChem project (https://pubchem.ncbi.nlm.nih.gov) has been a long time user and contributor to the InChI project. The impact of the InChI project on […]
PubChem chemical structure standardization Volker D. Hähnke, Sunghwan Kim & Evan E. Bolton Journal of Cheminformatics volume 10, Article number: 36 (2018) Background: PubChem is a chemical information repository, consisting of three primary databases: Substance, Compound, and BioAssay. When individual data contributors submit chemical substance descriptions to Substance, the unique […]
Registration system of mcule: InChI is the key 2012 San Diego ACS presentation Mcule provides virtual screening services on the web to help identifying novel drug candidates by screening different databases. For these databases, it is essential to have a robust molecule registration system not depending on different drawing […]
This is a collection of Matlab scripts for working with InChIKeys:Â IKextract, IKfreqFH, IKstring, and IKmusic IKextract, InChIKey Extract, can extract InChIKeys from chemical Structure data files (SDFs). This script was successfully used to extract over 90 million InChIKeys (unique chemical identifiers) from over 5000 PubChem SD files. Users can also […]