Molecules in silico: A graph description of chemical reactions
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Molecules in silico : A graph description of chemical reactions. / Kerber, Adalbert; Laue, Reinhard; Meringer, Markus et al.
In: Journal of Chemical Information and Modeling, Vol. 47, No. 3, 29.05.2007, p. 805-817.Research output: Journal contributions › Journal articles › Research › peer-review
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TY - JOUR
T1 - Molecules in silico
T2 - A graph description of chemical reactions
AU - Kerber, Adalbert
AU - Laue, Reinhard
AU - Meringer, Markus
AU - Rücker, Christoph
PY - 2007/5/29
Y1 - 2007/5/29
N2 - A general mathematical description, mostly in terms of graph theory, is given for reactions of organic chemistry. The corresponding computer program generates all products that can result from a given set of starting materials interacting according to a given set of reaction schemes. Example reactions from combinatorial chemistry, synthetic organic chemistry, and mass spectroscopic structure elucidation are considered in detail.
AB - A general mathematical description, mostly in terms of graph theory, is given for reactions of organic chemistry. The corresponding computer program generates all products that can result from a given set of starting materials interacting according to a given set of reaction schemes. Example reactions from combinatorial chemistry, synthetic organic chemistry, and mass spectroscopic structure elucidation are considered in detail.
KW - Chemistry
UR - http://www.scopus.com/inward/record.url?scp=34250885832&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/caf7384e-40b2-3d2a-859e-383111f9324d/
U2 - 10.1021/ci600470q
DO - 10.1021/ci600470q
M3 - Journal articles
VL - 47
SP - 805
EP - 817
JO - Journal of Chemical Information and Modeling
JF - Journal of Chemical Information and Modeling
SN - 1549-9596
IS - 3
ER -