Chemical Forums

General Forums => Generic Discussion => Topic started by: Mitch on August 04, 2016, 01:45:05 PM

Title: 3D Chemical Structures
Post by: Mitch on August 04, 2016, 01:45:05 PM

It's been awhile since I needed to do this, but the need to make 3D chemical structures has come up at work. What is your favorite software to make sexy molecules?

Title: Re: 3D Chemical Structures
Post by: AWK on August 04, 2016, 02:01:46 PM

Mainly I use Mercury (free version). This program is also used for viewing CDS CSD database.

Title: Re: 3D Chemical Structures
Post by: Mitch on August 04, 2016, 03:17:30 PM

Mercury isn't that intuitive to use, but finally got it up and running and seems to do what I want. Anyone have any other suggestions?

Title: Re: 3D Chemical Structures
Post by: AWK on August 04, 2016, 03:41:00 PM

ORTEP is not intuitive for sure. I start using it in late seventies shortly befor PC era. It was a horror to prepare stereo drawings. By the way, ORTEP was written in 1965 by Carroll K. Johnson (ORNL) and is included in Mercury.

Title: Re: 3D Chemical Structures
Post by: Enthalpy on August 05, 2016, 02:28:07 PM

Describe atoms and bonds, let optimize the molecule's shape, and display stick / ball-and-stick / space filling?
Then ArgusLab runs on Windows, is easy to install, decently simple to learn, and has a full Graphical User Inteface as we're used to now.
http://www.arguslab.com/arguslab.com/ArgusLab.html