April 17, 2024, 10:15:14 PM
Forum Rules: Read This Before Posting


Topic: Indigo SMILES: Possible very minor bug report  (Read 4286 times)

0 Members and 1 Guest are viewing this topic.

Offline curiouscat

  • Chemist
  • Sr. Member
  • *
  • Posts: 3006
  • Mole Snacks: +121/-35
Indigo SMILES: Possible very minor bug report
« 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:



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?  :-\

Offline discodermolide

  • Chemist
  • Sr. Member
  • *
  • Posts: 5038
  • Mole Snacks: +405/-70
  • Gender: Male
    • My research history
Re: Indigo SMILES: Possible very minor bug report
« Reply #1 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!
Development Chemists do it on Scale, Research Chemists just do it!
My Research History

Offline curiouscat

  • Chemist
  • Sr. Member
  • *
  • Posts: 3006
  • Mole Snacks: +121/-35
Re: Indigo SMILES: Possible very minor bug report
« Reply #2 on: January 27, 2013, 09:20:05 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.

Sponsored Links