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User:Tobias Kind

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Graph Theory has made valuable contributions to chemistry, especially in the field of isomer computations. However only for simple molecules such as alkanes, alkenes or alkynes or compounds with few heteroatoms the number of isomers is known and can be easily established. For more complex compounds, with mixed valence heteroatoms, such as NOPS (nitrogen, oxygen, phosphorus and sulfur) that is not been the case and no isomer numbers or simple integer sequences are known. The calculation of the molecular formula space has been established with the Seven Golden Rules [Kind&Fiehn: BMC Bioinformatics 2007, 8:105] but the molecular isomer space (number of all isomers up to a given mass range) remains unknown and a complete mystery until today.

Because complete isomer generation has been mathematically and programmatically solved in the past with tools like MOLGEN or OMG/PMG, the interest in this unresolved issue remains low and attracts very few excellent scientists in the field. One reason of course is that there are very few good chemists among mathematicians and few good mathematicians among chemists. Nevertheless better interfacing both sciences and creating interest in scientist from both fields to solve the mystery of the molecular isomer space is necessary.

My research profile is available here: http://www.researchgate.net/profile/Tobias_Kind