How do I import crystal structures in Avogadro?

General Discussion
1

Hi

I’d like to be able to import the crystal structure of drug molecules.
I’ve gone to File->Import->Crystal… but all I can find in there are
inorganic salts. I posted a question to the Chemistry StackExchange [1
cid:part1.06030303.08090401@ymail.com] about where to find the crystal
structures of drug molecules and your founder, Geoff Hutchison, said
that Avogadro was capable of it, hence why I’m not just assuming it can
only do inorganics based on my findings to date.

Thanks for your time,
Brenton

2

I’d like to be able to import the crystal structure of drug molecules. I’ve gone to File->Import->Crystal… but all I can find in there are inorganic salts. I posted a question to the Chemistry StackExchange [1 cid:part1.06030303.08090401@ymail.com] about where to find the crystal structures of drug molecules and your founder, Geoff Hutchison, said that Avogadro was capable of it, hence why I’m not just assuming it can only do inorganics based on my findings to date.

You just open the file like anything else. Avogadro will directly read .CIF files.

Hope that helps,
-Geoff

Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoff.hutchison@gmail.com
web: http://hutchison.chem.pitt.edu/

3

Ah, I must have interpreted your answer on Chemistry SE incorrectly I
thought you meant that Avogadro was capable of searching for CIF files
online directly, not just of loading them. Sorry for my mistake.

Thanks for your time,
Brenton
On 25/11/2014 12:24 AM, Geoffrey Hutchison wrote:

I’d like to be able to import the crystal structure of drug
molecules. I’ve gone to File->Import->Crystal… but all I can find
in there are inorganic salts. I posted a question to the Chemistry
StackExchange [1 cid:part1.06030303.08090401@ymail.com] about where
to find the crystal structures of drug molecules and your founder,
Geoff Hutchison, said that Avogadro was capable of it, hence why I’m
not just assuming it can only do inorganics based on my findings to
date.

You just open the file like anything else. Avogadro will directly read
.CIF files.

Hope that helps,
-Geoff

Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoff.hutchison@gmail.com mailto:geoffh@pitt.edu
web: http://hutchison.chem.pitt.edu/

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