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XSEOS – excess Gibbs energy models and equations of state – is an Excel® add-in for computing properties with thermodynamic models often used in chemical process design.
It contains an optimality statement for computing properties which links two different generations of functions.
The idea was you don't need to all that information if you're not gonna model; it was not for modelling, it was not for computing properties, it was for doing sub-structure searching.
On the other hand, there are several benefits to adopting cheminformatics tools within the ontology engineering process in the domain of chemistry, such as to benefit from the well-developed and rapid algorithms for detecting parthood between chemicals and for computing properties.
GiA Roots computes traits directly from the image mask or by computing properties of the skeleton of the image mask (see Table 1).
Now the Sun researchers may have surmounted the hurdle with a simple mechanical solution -- having a bunch of small chips work together with the computing properties of a single wafer.
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Computing property vectors of chosen protein's solvent exposed atoms.
Our integration makes it possible to obtain automatic a posteriori tagging of crystal structures with metadata, like computed properties and their full provenance (codes adopted, inputs used in the computation, etc).
These computed properties are referred to as molecular descriptors [9] and their computation can be carried out by many software packages (mainly commercial) starting from the structural representation, even for those chemicals not yet synthesised.
Since the group is quite large (it has elements), we use for computations the software GAP (The GAP Group, 2013 ▶), which is designed to compute properties of finite groups.
These compounds and their computed properties define the test set.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com