Open Babel/en: Difference between revisions

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 ==== Example ====
+{{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
+}}
+Notes:
+* 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.
- module load openbabel
+For further information on how to use Open Babel, please refer to the
+[https://openbabel.org/docs/ Open Babel User Guide]
- # 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> ==
@@ Line 66: / Line 70: @@
   >>> from openbabel import pybel
   >>>
-For further information on how to use Open Babel, please refer to the
-[https://openbabel.org/docs/ Open Babel User Guide]