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Be careful while typing SMILES for molecules on the dev website #30

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shamelmerchant opened this issue Feb 13, 2014 · 2 comments
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@shamelmerchant
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I am making this issue to make people aware that with new changes with adjlist, you need to be able to write correct SMILES to get the molecule you want

For example if you want CH2=CHNH2

You cannot type CH2=CH2N ... you will get some random molecule
http://tinyurl.com/lhu8sme

The correct way to type this molecule in the website is C=CN
http://tinyurl.com/lwmmb3t

I and Aaron spent some time getting confused today and thought its better other people are aware.

@bbuesser
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Did you mean "if you want CH2=CH2NH2" or "if you want CH2=CHNH2"?

@shamelmerchant
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CH2=CHNH2 (original post edited so it's now correct)

@nyee nyee closed this as completed Apr 25, 2017
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3 participants