There is an urgent need for scientific data sharing and data standardization in public domain as required by research supported by government grants. Usually the chemical data published in scientific literature is very hard to retrieve, recover and re-use. Chemoinformatics tools are matured enough to harvest chemical data to certain extent especially converting name to structure and vice versa. Chemoinformatics tools have been developed to harvest molecular data in image format to corresponding connection tables and chemical names with moderate success. Recently we developed a chemoinformatics application for harvesting chemical data from scientific literature in plain text format and PDF formats that is beyond simple name to structure conversion. The methodology involves parsing raw data from scientific literature in PDF format and recognize the chemical data and convert them efficiently into molecular data for reusability in inventory (ELN applications) and Chemical Computing (using QM/QC tools). The truly computable molecules generated using this approach were directly subjected to further atomic level energy calculation . The challenges of selective recognition of chemical data from large amount of non-chemical data and apply for inventory application and further computing will be discussed. The ChemEngine a chemoinformatics tool developed for this approch will be presented with case studies especially on the performance and optimization.

ChemEngine: An automated chemical data harvesting tool for molecular inventory and chemical computing from scientific literature

251st National Meeting (2016)

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