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14 Molecular Descriptor Calculations
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Figure 110: Choosing molecules in
the Descriptor Calculation Wizard.
When calculating molecular descriptors for a large set of molecules, it is always
advisable to use the data source import, since importing large molecule
libraries into the graphical user interface requires all molecules to be present in
memory at once and will slow the system.
Most of the molecular descriptors in MVD can only be calculated for small
molecules, and will automatically skip the calculation for proteins. Also notice
that when importing molecules from an external data source in PDB format,
only the ligands in the file are imported – protein, cofactors, and water
molecules are ignores.
14.2 Descriptors in MVD
The next step is to choose which descriptors to calculate.
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