Abstract PubChem (http://pubchem. ncbi. nlm. nih. gov) is a public repository for information
on chemical substances and their biological activities, developed and maintained by the US …

SMIfp (SMILES fingerprint) is defined here as a scalar fingerprint describing organic
molecules by counting the occurrences of 34 different symbols in their SMILES strings …

Abstract The Reaction InChI (RInChI) extends the idea of the InChI, which provides a unique
descriptor of molecular structures, towards reactions. Prototype versions of the RInChI have …

Covering: up to the end of December, 2018 There are still a disturbing number of incorrect
natural product structure elucidations reported in the literature. The use of Computer …

We have made available a database of over 1 billion compounds predicted to be easily
synthesizable, called Synthetically Accessible Virtual Inventory (SAVI). They have been …

Abstract MMsINC (http://mms. dsfarm. unipd. it/MMsINC/search) is a database of non-
redundant, richly annotated and biomedically relevant chemical structures. A primary goal of …

At the root of applications for substructure and similarity searching, reaction retrieval,
synthesis planning, drug discovery, and physicochemical property prediction is the need for …

ChemSpider provides access to over 26 million structures with data and information
imported from many scientific, industrial and research based data sources. This free …

chemicalize. org by ChemAxon is a free Web-based resource that adds extra contextual
chemical information into Web pages and documents. When one “chemicalizes” a Web …

In chemical database applications, preserving the integrity of structures is normally of
paramount importance. Accurate and efficient structure retrieval is the main function of a …