# Canonical SMILES string differences between Knime 3.5.1 and 3.7.1

**URL:** <https://forum.knime.com/t/canonical-smiles-string-differences-between-knime-3-5-1-and-3-7-1/14612>\
**Category:** Community Extensions\
**Tags:** rdkit\
**Created:** [March 28, 2019, 12:58pm UTC](https://forum.knime.com/t/canonical-smiles-string-differences-between-knime-3-5-1-and-3-7-1/14612 "2019-03-28T12:58:21Z")\
**Posts on this page:** 3\
**Page:** 1

<div class="post-metadata">

**Author:** ![AngeloDV](https://forum-cdn.knime.com/letter_avatar_proxy/v4/letter/a/6bbea6/32.png) [@AngeloDV](https://forum.knime.com/u/AngeloDV)\
**Post date:** [March 28, 2019, 12:58pm UTC](https://forum.knime.com/t/canonical-smiles-string-differences-between-knime-3-5-1-and-3-7-1/14612/1 "2019-03-28T12:58:21Z")

</div>

Hi all,  
I’m back again with a question about RDKit Canon Smiles node.

I just upgraded KNIME (see [Error when running in batch mode - #4 by ipazin](https://forum.knime.com/t/error-when-running-in-batch-mode/14503/4) ) and I just found that the output string generated from the Canon SMILES node is different from the one generated in the 3.5.1 workflow. Is this even possibile?  
Is there some settings that need to be tweaked? Consider I am not a chemist so I can’t tell the difference between these two strings:

3.5.1  
Cc1noc(-c2ccc(O[C@H]3CCCC@HC3)cc2)c1NC(=O)OC@Hc1cccs1

3.7.1  
Cc1noc(-c2ccc(OC3CCCC(C(=O)O)C3)cc2)c1NC(=O)OC(C)c1cccs1

Thanks.  
A

---

<div class="post-metadata">

**Author:** ![greglandrum](https://forum-cdn.knime.com/user_avatar/forum.knime.com/greglandrum/32/680_2.png) [@greglandrum](https://forum.knime.com/u/greglandrum)\
**Post date:** [April 4, 2019, 6:04am UTC](https://forum.knime.com/t/canonical-smiles-string-differences-between-knime-3-5-1-and-3-7-1/14612/2 "2019-04-04T06:04:55Z")

</div>

Hi Angelo,

It is possible for things to change from version to version as bugs or fixed or if the underlying algorithm changes, but what you’re showing here looks like there’s a problem. Can you please share a workflow that demonstrates this so that I can dig in a bit more?

Thanks  
-greg

---

<div class="post-metadata">

**Author:** ![system](https://forum-cdn.knime.com/uploads/default/original/1X/ab3ccf34482a0329361734a18199390177204f15.png) [@system](https://forum.knime.com/u/system)\
**Post date:** [April 21, 2023, 9:10pm UTC](https://forum.knime.com/t/canonical-smiles-string-differences-between-knime-3-5-1-and-3-7-1/14612/3 "2023-04-21T21:10:13Z")

</div>

This topic was automatically closed 90 days after the last reply. New replies are no longer allowed.