Open Babel: Difference between revisions

Open Babel (view source)

140 bytes added , 9 months ago

use the commands template

cc_staff

653

edits

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 ==== Example ==== <!--T:4-->
+{{Commands
+| module load openbabel
+| wget "https://www.chemspider.com/FilesHandler.ashx?type{{=}}str&3d{{=}}yes&id{{=}}171" -O acetic_acid.mol
+| obabel  -i mol  acetic_acid.mol  -o pdb  -O acetic_acid.pdb
+}}
- <!--T:5-->
+Notes:
-module load openbabel
+* The <code>wget</code> command downloads <code>acetic_acid.mol</code> as an example file.
+* The <code>obabel</code> command converts this molecule from the <code>.mol</code> format to the <code>.pdb</code> format.
- # download acetic_acid.mol as an example file:
- wget "https://www.chemspider.com/FilesHandler.ashx?type=str&3d=yes&id=171" -O acetic_acid.mol
- # convert from .mol format to .pdb format:
- obabel   -i mol   acetic_acid.mol   -o pdb   -O acetic_acid.pdb
 == <code>openbabel-omp</code> == <!--T:6-->