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Several new features and improvements have been implemented in version
2.2 in order to extend the functionality, the usability and the range of
application of ADRIANA.Code.
Extended
range of application
ADRIANA.Code
can now calculate descriptors for charged molecules. Especially, the
algorithms for the calculation of atom charges and electronegativities
were newly parametrized to process charged species.
New global
molecular descriptors
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Number of rotatable bonds
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Number of Lipinski Rule-of-5 violations
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Number of extented Lipinski Rule-of-5 violations
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Number of atoms
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Number of tetrahedral stereocenters
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Hendrickson molecular complexity
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Gasteiger-Jochum ring complexity
New category
of size- and shape-related descriptors
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Molecular diameter
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Principle moment of inertia of the first, second and third principle
molecule axis
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Molecular span
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Molecular radius of gyration
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Molecular eccentricity
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Molecular asphericity
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