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Reconstruction of chemical molecules from images.

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  • 1Department of Digital Systems, Instituto Tecnologico Autonomo de Mexico, Mexico City. algorri@itam.mx

Abstract

We have developed a system for the automatic reconstruction of chemical molecules from images. The system takes as input an electronically produced image of a chemical molecule and produces an SDF file containing the complete chemical description of the molecule. The SDF file can then be read and used by most chemical computer programs. Our system finds extensive application in information extraction problems where the molecule images contained in chemical documents need to be rendered computer readable. We have benchmarked our system against a commercially available product and have also tested it using chemical databases of several thousand images. The system can be parameterized to reconstruct images of different sources and different characteristics.

PMID:
18003032
[PubMed - indexed for MEDLINE]
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