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A cross-platform Java based software program that enables medicinal chemists to browse and visuali... Aug 15th 2013, 06:25 GMT Mac OS X 687 downloads 1.6 MB Reactants, Products and Leftovers 1.05 A free chemical reaction simulation where you try to find how many products can be created ...
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Specification by writing explicitly the Lewis structures An example: Lewis = 1-2/3-4/5-6 1:/2-3/5: 2:/4:/6: In this example, we have defined three Lewis structures. The first one is a Kekulé structure, where-denotes the bond connecting two atoms. In the second Lewis structure, ...
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This image was created with resources from Freepik.com. Full size image Predicting the odor quality of whiskies with OWSum and CNN In a next step, we wanted to analyze whether the smell of a whisky, represented by the top-5 odor descriptors, can be predicted using either OWSum based on...
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Hence, relative binding free energies were computed using the SOMD software30, starting from the structures output by the FEgrow workflow in complex with the receptor (see “Computational Methods”). Note that we have used the lowest energy structures as input to the free energy calculations (...