SMILES to MOL2/PDB/etc - Pandora FMS Community

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SMILES to MOL2/PDB/etc

Posted by Anonymous on January 18, 2011 at 09:00

Dear friends,
When I convert from SMILES to MOL2/PDB/etc., why are all of the coordinates zero?give me some explanation about it.

Thanks!!!!!…..

miguel replied 13 years, 10 months ago 2 Members · 3 Replies
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miguel

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March 25, 2011 at 13:57

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But you talk about OpenBabel as chemical software tool, Our project is Babel Enterprise that is a security tool.
marky31

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April 9, 2011 at 23:26

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Hi there! If you are using openBabel for conversion SMILES to mol2, you have to add –gen3d to options. Because SMILES contains only 2D information. 🙂

Hope it’s not late
miguel

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April 11, 2011 at 10:06

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Hi.

Ok, thanks for the tip for the other Babel 😉 .

Bye.

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