Re: CCL:SMILE to table
- From: Ferenc Csizmadia <fcsiz*at*chemaxon.com>
- Subject: Re: CCL:SMILE to table
- Date: Thu, 20 Jan 2005 23:55:11 +0100
Nicolas,
I am looking for a freeware software to translate a
text file
containing lines with SMILES strings + name of the compounds in a
table (HTML, GIF... or a simple view I can print out) with the 2D
drawing AND the name of the compounds. mview from Jchem seems to only
give me the 2D drawings...
MarvinView (mview) can do what you want! You have 2 choices:
- Select the Table >> Show fields menu option
- mview -f field_0 input.smiles
See command-line options at
http://www.chemaxon.com/marvin/doc/user/mview.html
If you want more freedom, you can combine MolConverter and MarvinView.
For example displaying the structures in 3D and showing their names:
molconvert mrv -3 1.smi | mview -f field_0 -
MolConverter and MarvinSketch are free (if not used in an application
or
if you are an academic user) and portable just like MarvinView. (They
are included in both Marvin Beans and JChem)
http://www.chemaxon.com/marvin/doc/user/molconvert.html
http://www.chemaxon.com/marvin/doc/user/msketch.html
Best regards,
Ferenc
--
Dr. Ferenc Csizmadia
ChemAxon Ltd.
http://www.chemaxon.com