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Kultur Dokumente
September 4, 2018
In order to obtain and manipulate information from molecules, chemist have developed the
concept of molecular descriptor. Descriptors are numerical models used for characterize specific
properties of molecules, they are obtained with different methods. These models can be simple (e.g.
a calc of molecular mass) or more elaborated based on quantum mechanics approximations.
Data verification and manipulation It is also important to obtain the certainty that des-
criptors will use are good enough to employ them in an molecular analysis. There are many techni-
ques to reach it, for instance: Data distribution, scaling (in order to obtain an accurate comparison
between descriptors) and correlations. Other important method used to reduce the number of va-
riables that describe objects is Principal Components Analysis (PCA), this method introduce some
special properties (principal components)which are useful to describe variations in data. Principal
components are linear combinations of certain variables.