Hey,
Say I want to calculate a number of molecular descriptors through the
implementations provided by CDK.
However, I want to have the freedom to specify externally (outside the code)
which descriptors I want to calculate, i.e. in a file provided by
the user.
Is there a flexible and extensible way to point to a descriptor
implementation, without the obvious option to map pre-defined keywords to
the descriptor?
Is the DescriptorSpecification of any help to this, or is this rather a type
that provides output rather than an identifier of the descriptor?
Thanks in advance,
Nick
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