Home » DataWarrior » Installation Issues » Search for heavy metals (structure search for elements beyond typical organics)
Search for heavy metals [message #1098] Mon, 26 October 2020 20:23 Go to next message
chemtv is currently offline  chemtv
Messages: 18
Registered: February 2015
Location: Indianapolis
Junior Member
Is there a way to search for individual atoms like [Hg] or [Se] or [Fe] or etc? I know that by using the lasso and double-clicking an atom I can add a list of atoms but it always has to be connected to another atom. I can't seem to add just one atom and change the element, hints?

Re: Search for heavy metals [message #1101 is a reply to message #1098] Tue, 27 October 2020 15:57 Go to previous message
thomas is currently offline  thomas
Messages: 502
Registered: June 2014
Senior Member
First you need to draw any unconnected atom(s), e.g. with the 'C' tool.

Then you can change them to any element using one of these methods:

- move the mouse over the atom such that it is highlighted with a filled circle background.
Type the element symbol with lower case letters, e.g. 'hg'. Then move the mouse away.
The atom is changed. This way you can also add larger groups, e.g. 'tbdms'.

- select the '?...' tool and click an atom. The atom properties dialog opens. Here you can
define element symbol, atom mass, unusual valence or radical state. When pressing OK,
the atom is updated. When clicking another atom, the recent settings are applied immediately.
To open the dialog again and change the settings (e.g. element symbol), use a 'Ctrl'-mouse click.


[Updated on: Tue, 27 October 2020 15:59]

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