Title :
Reconstruction of Chemical Molecules from Images
Author :
Algorri, M.-E. ; Zimmermann, M. ; Friedrich, C.M. ; Akle, S. ; Hofmann-Apitius, M.
Author_Institution :
Inst. Tecnol. Autonomo de Mexico, Mexico City
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.
Keywords :
biochemistry; chemistry computing; database management systems; image reconstruction; molecular biophysics; SDF file; chemical databases; chemical molecules; computer readable documents; image reconstruction; information extraction; Benchmark testing; Character recognition; Chemical products; Data mining; Image converters; Image databases; Image recognition; Image reconstruction; Optical character recognition software; System testing; Databases, Factual; Models, Chemical; Models, Molecular; Molecular Conformation; Software;
Conference_Titel :
Engineering in Medicine and Biology Society, 2007. EMBS 2007. 29th Annual International Conference of the IEEE
Conference_Location :
Lyon
Print_ISBN :
978-1-4244-0787-3
DOI :
10.1109/IEMBS.2007.4353366
