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Cardypro / StructureAnalyzer

A program analyzing 3D protein structures from PDB to generate 2D binding motifs
Apache License 2.0
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van-der-Waals Radii for d-Elements #2

Closed conradhuebler closed 3 years ago

conradhuebler commented 3 years ago

Although there no vdW-radii for d-elements given in Truhlars article, but for some proteins it is quite essential. Maybe there should be some "fallback" or "standard" vdW radius, in such cases.

Cardypro commented 3 years ago

The user has now the option to define a fallback radius by defining the "defaultRadius" variable when executing the StructureAnalyzer.