Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database.

ABSTRACT: Computer descriptions of chemical molecular connectivity are necessary for searching chemical databases and for predicting chemical properties from molecular structure. In this article, the ongoing work to describe the chemical connectivity of entries contained in the Crystallography Open Database (COD) in SMILES format is reported. This collection of SMILES is publicly available for chemical (substructure) search or for any other purpose on an open-access basis, as is the COD itself. The conventions that have been followed for the representation of compounds that do not fit into the valence bond theory are outlined for the most frequently found cases. The procedure for getting the SMILES out of the CIF files starts with checking whether the atoms in the asymmetric unit are a chemically ac

SUBMITTER: Quiros M 

PROVIDER: S-EPMC5959826 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature