MolBar: a molecular identifier for inorganic and organic molecules with full support of stereoisomerism
Nils van Staalduinen, Christoph Bannwarth
Abstract
MolBar: an identifier for organic and inorganic molecules capturing various forms of stereochemistry. Using Cartesian coordinates as input, this identifier aids chemical space exploration and enables duplicate detection in molecular databases.
Topics & Concepts
IdentifierMoleculeChemistryStereoisomerismComputational biologyOrganic moleculesCombinatorial chemistryBiologyComputer scienceOrganic chemistryProgramming languageAnalytical Chemistry and ChromatographyMass Spectrometry Techniques and ApplicationsMachine Learning in Materials Science