ChemScanner

Overview of ChemScanner Functions

The purpose of ChemScanner is to take a docx file containing at least one ChemDraw object (cdx object) and to extract the information from the file and associated supporting information (e.g. NMR, MS, UV-Vis spectrum peaks) into a machine-readable format. The program can work with single molecules and reactions. ChemScanner is able to determine the molecule because the cdx object contains the molecular information. This can then be sent to the Ketcher system of the Chemotion ELN, which will render the molecule. This means that when ChemScanner is run on a paper with multiple molecules and the supporting information, it can extract each section into an independent experiment. In extracting and sorting supporting info, the code uses the synonyms for each term from the CHMO ontology.

Future developments

As the system requires a cdx object, it only works with files in the docx format. Optical character recognition (OCR) is being worked on so that the OCR can detect a picture of a molecular structure and identify the molecule. Once this is finished, the Chemotion team would be able to start work on making ChemScanner compatible with the pdf file format.