r2 - 05 Sep 2006 - 22:16:04 - TWikiGuestYou are here: TWiki >  Main Web > CseoProducts > SmicarWiki > SmicarTutorials > SmicarLesson2

Lesson 2: -- Export ethane (C2H6) in SMILE notation to JBuilder

Procedure:

When SMICAR is initiated, this window will appear.

Smicar_window1.jpg

The SMILES notation for ethane (C2H6) is "CC" thus "CC" must be filled out in the feild " Enter SMILES String. The rule for SMILES notation can be found at http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html

Smicar_Lesson2.2.jpg

When the button "Submit" is clicked, a MolBuilder window will appear with the 3D-structure of ethane

Smicar_Lesson2.3.jpg

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jpgjpg Smicar_Lesson2.3.jpg manage 38.8 K 29 Aug 2006 - 18:52 TWikiGuest dfgd
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jpgjpg Smicar_Lesson2.2.jpg manage 12.4 K 29 Aug 2006 - 18:52 TWikiGuest sfds
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