Switch to English Language Passer en langue française Omschakelen naar Nederlandse Taal Wechseln Sie zu deutschen Sprache Passa alla lingua italiana
Members: 70,491   Posts: 1,542,949   Online: 860
      
Page 1 of 2 12 LastLast
Results 1 to 10 of 17
  1. #1

    Join Date
    Jun 2004
    Location
    Portland, OR
    Shooter
    4x5 Format
    Posts
    3,268

    Molecular diagramming software

    I'm looking to see if people here have any experience with molecular diagramming software. What have you tried, what do you like, and most importantly, I'm hoping suggestions are for free or very inexpensive packages.

    I've looked at Marvin - from http://www.chemaxon.com/
    It's free with basic functionality, more if you can get an academic license.

    Kirk

  2. #2
    keithwms's Avatar
    Join Date
    Oct 2006
    Location
    Charlottesville, Virginia
    Shooter
    Multi Format
    Posts
    6,079
    Blog Entries
    20
    Images
    129
    I used to use "weblab viewer pro" from accelrys; I don't know how it'd compare to what you mention. I think they renamed it but as I recall there is a freeware viewer.

    http://accelrys.com/products/discovery-studio/

    What's your application? Is it just visualization or are you doing minimizations etc? Mostly I used the accelrys stuff to make structures for further QM minimization by DFT or such and to visualize different regions of biomolecules etc. For that I need to be able to look at pdb files and the accelrys stuff was good for that.
    "Only dead fish follow the stream"

    [APUG Portfolio] [APUG Blog] [Website]

  3. #3

    Join Date
    Jun 2004
    Location
    Portland, OR
    Shooter
    4x5 Format
    Posts
    3,268
    Keith - I'll look into that.

    It's pretty basic functionality I'm looking for - just for use in printing/publishing/web use. No really chemistry calculations. Certainly for drawing some reactions. But it gets really hard to draw (well, I can't draw, that's why I photograph) these out and have them look good/professional. And there's only so much one can do in ASCII with chemical equations.

  4. #4
    Photo Engineer's Avatar
    Join Date
    Apr 2005
    Location
    Rochester, NY
    Shooter
    Multi Format
    Posts
    23,005
    Images
    65
    Just get an organic chemistry template Kirk and use that. That is what I used to use.

    Hexagons, pentagons, triangles and etc. You are all set. Problem is, I had 2 or 3 of them and can't find them now. So, I'm stuck too.

    PE

  5. #5

    Join Date
    Jun 2004
    Location
    Portland, OR
    Shooter
    4x5 Format
    Posts
    3,268
    Templates - you mean those plastic things with holes in them that you run the tip of your pencil around inside the holes? I've got some of them, not specifically for organic chemistry, but how do I save the output from the template into a jpg, png, or svg? Remember, one of my product specifications was that the output needed to look professional. If I'm drawing it by hand, it will not look professional...

  6. #6
    dwross's Avatar
    Join Date
    Feb 2004
    Location
    Oregon Coast
    Shooter
    Multi Format
    Posts
    818
    Kirk,

    Here's something that might work.

    http://www.download.com/ACD-ChemSket...-10591466.html

    d

  7. #7
    ic-racer's Avatar
    Join Date
    Feb 2007
    Location
    Midwest USA
    Shooter
    Multi Format
    Posts
    6,215
    I have used "ChemDraw" since the 80s. It still runs on my older iMac. Looks like they are still in business and they have some free stuff to try:

    http://scistore.cambridgesoft.com/so...cfm?group=free

  8. #8
    Photo Engineer's Avatar
    Join Date
    Apr 2005
    Location
    Rochester, NY
    Shooter
    Multi Format
    Posts
    23,005
    Images
    65
    Quote Originally Posted by Kirk Keyes View Post
    Templates - you mean those plastic things with holes in them that you run the tip of your pencil around inside the holes? I've got some of them, not specifically for organic chemistry, but how do I save the output from the template into a jpg, png, or svg? Remember, one of my product specifications was that the output needed to look professional. If I'm drawing it by hand, it will not look professional...

    Kirk;

    Scan it.

    That was all I had in the 60s and 70s and I used it for my thesis. It does a fine job for organic synthesis and if I had mine, I could draw some fancy suff to post.

    I'm looking locally for a set and also looking for my old one.

    PE

  9. #9
    Struan Gray's Avatar
    Join Date
    Nov 2004
    Location
    Lund, Sweden
    Shooter
    Multi Format
    Posts
    914
    You could use a template on a graphics tablet I suppose.

    I don't do much chemistry, and when I do it tends to be inorganic (:-), but when I have needed to draw molecules I just used the polygon and isometric drawing tools in a good drawing program (Canvas from Deneba Software is my catch-all, but I think Illustrator will do this equally well).

    I used ChemDraw way back when. It was excellent, but I've not used a recent version.

  10. #10
    frdrx's Avatar
    Join Date
    Mar 2008
    Location
    Just outside Prague
    Shooter
    Multi Format
    Posts
    159
    From the realm of Free Software, there is Easychem. GChemPaint is another.

Page 1 of 2 12 LastLast


 

APUG PARTNERS EQUALLY FUNDING OUR COMMUNITY:



Contact Us  |  Support Us!  |  Advertise  |  Site Terms  |  Archive  —   Search  |  Mobile Device Access  |  RSS  |  Facebook  |  Linkedin