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14 Molecular Descriptor Calculations
page 242/321
Figure 165: The CFDM descriptors can be configured by
pressing the Configure... button and choosing the tab
Chemical Features in the Descriptor Calculation Wizard.
First, all heavy atoms in the molecule are classified in one or more of the
following chemical classes:
Steric – All atoms belong to this class. By default this class is not included in
the CFDM calculation.
HD – All atoms with hydrogen donor capabilities.
HA – All atoms with hydrogen acceptor capabilities.
POS – All atoms with a positive charge greater than the specified threshold
(default 0.2).
NEG – All atoms with a negative charge lesser than the specified threshold
(default -0.2).
RING – All atoms which are part of a ring system.
Then the topological distances between every pair of atoms are calculated. The
topological distance is the minimum number of covalent bonds connecting two
atoms. This way we can extract a list of the topological distance between any
two pairs of chemical classes. For instance we will have a list of distances
between any atom from the HD class to any atom in the HA class.
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