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General Forums => Comments for Staff and Comments from Staff => Topic started by: curiouscat on January 27, 2013, 06:31:34 AM

Title: Indigo SMILES: Possible very minor bug report
Post by: curiouscat on January 27, 2013, 06:31:34 AM
Here's another one to test the limits of SMILES. Not sure if I'm messing SMILES notation or Indigo is messing up rendering:

Was trying to draw Molecule #6 in the schematic below:

(https://www.chemicalforums.com/proxy.php?request=http%3A%2F%2Fupload.wikimedia.org%2Fwikipedia%2Fcommons%2Fthumb%2F7%2F7d%2FCubaneSynthesis.png%2F500px-CubaneSynthesis.png&hash=6dede6fd2ea4c4e9cbe1c76cac1fc89a9223e0ca)

Almost #6 looks great:

C12([Br])(C6OCCO6)C3C4C1C5C2C3C45C(=O)OO[*]

But then, my attempt at the exact #6 falls apart to a mess:

C1([Br])(C67OCCO6)C3C4C1C5C7C3C45C(=O)OO[*]

Stupid me or stupid Indigo?  :-\
Title: Re: Indigo SMILES: Possible very minor bug report
Post by: discodermolide on January 27, 2013, 09:08:58 AM
C12C3C(C(C33)C4C23C(=O)OOC)(C(C14)(OC1)OC1)Br

This is my attempt, I could not get the R group depicted as R!
Title: Re: Indigo SMILES: Possible very minor bug report
Post by: curiouscat on January 27, 2013, 09:20:05 AM
Quote from: discodermolide on January 27, 2013, 09:08:58 AM

This is my attempt, I could not get the R group depicted as R!

C12C3C(C(C33)C4C23C(=O)OO[*])(C(C14)(OC1)OC1)Br

Use [ * ] for R

Ours look like mirror images in the rendering.