Hi Andreas
I don't think you can define your own symbols. After all, they are
element symbols with precise chemical meaning. The XYZ reader expects
to see them.
What you can do is choose any element for each type of fragment and
then assign custom colors and radii for each "fake element".
For example, you could use W for your water fragments, Be for your
benzene fragments, Mt for your methane fragments... --note that I am
using actual existing element symbols.
Then you reasign properties:
color _W cyan;
color _Be [xD47A00];
color _Mt [x8282D2];
{_W}.radius = 1.6;
{_Be}.radius = 14.0;
{_Mt}.radius = 3.5;
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