Chematica: Difference between revisions

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The software complements other attempts such as manual searching or semi-automated search tools that use back-tracking to assess each possible step. Back-tracking has been found to be inefficient as even a five-step synthesis amounts to 10¹⁹ possible pathways.<ref name=AngewChemIntEd_51_7928>{{cite journal|last=Grzybowski|first=Bartosz A. |author2=Kyle J. M. Bishop |author3=Mikołaj Kowalik |author4=Chris M. Gothard |author5=Aaron M. Drews |author6=Nosheen A. Gothard |author7=Alex Weckiewicz |author8=Patrick E. Fuller|title=Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry|journal=Angew. Chem. Int. Ed.|date=August 2012|volume=51|pages=7928–7932|doi=10.1002/anie.201202209|url=http://onlinelibrary.wiley.com/doi/10.1002/anie.201202209/abstract}}</ref>

One can specify a molecule in several ways, including searching by [[Beilstein Registry Number]], [[CAS number|CAS registry number]], chemical name, [[SMILES]] structure, or by drawing the molecule diagram itself.<ref name=2012_Demo>{{cite video|title=Chematica Demonstration|| date=May 2012 |url=httphttps://www.youtube.com/watch?v=h7m8JCiGPFU}} {{Retrieved | accessdate=2013-04-09 }}</ref> It supports optimization of reactions by cost. One can scale node sizes by molecular weight, product occurrence, and reactant occurrence. The program also supports 3D modeling of individual molecules, as well as labeling of functional groups.<ref name=2012_Demo />

The program also notes regulated and unregulated compounds, and uses specialized algorithms that avoid these. It also gives the classification and reasons for regulation.<ref name=2012_Demo />