Returning incorrect smarts

[MariaDolotova]

Steps to Reproduce

1. Create Ketcher class
2. Set the following smarts [!#6&!#7]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 using setMolecule() method.
3. Get smarts using getSmarts() method

Expected behavior
Expect to get [!#6&!#7]1:[#6]:[#6]:[#6]:[#6]:[#6]:1

Actual behavior
Getting [!#6,!#7]1:[#6]:[#6]:[#6]:[#6]:[#6]:1(comma is OR operator while we need AND operator - &)

Desktop (please complete the following information):

• OS: Windows 10
• Browser chrome version 104.0.5112.81

Ketcher version
"ketcher-core": "^1.5.0",
"ketcher-react": "^2.5.1",
"ketcher-standalone": "^1.4.0",

[MariaDolotova]

Hello!
I still get an error on the follwing versions of Ketcher:
Ketcher version
"ketcher-core": "^2.9.0",
"ketcher-react": "^2.9.0",
"ketcher-standalone": "^2.9.0"

But the returned structure ahs changed: I set [!#6&!#7]1:[#6]:[#6]:[#6]:[#6]:[#6]:1 but get [#6](-[#7]-[#6])(=[#8])-[#7]-[#6].
@evgeniiFrolov1 , @Nitvex , can you please take a look?

[skalkin]

@Nitvex , @evgeniiFrolov1 - just wondering if there's any update on it? Ketcher is a cool sketcher but silly issues like that prevent us from giving it to our users :(

[Zhirnoff]

@skalkin Hello! Thank you for using Ketcher and highlighting this problem for us. I checked this on https://lifescience.opensource.epam.com/KetcherDemoSA/index.html in version 2.15 and now SMARTS without comma is returned.

[Zhirnoff]

@skalkin Recently, we have put significant effort into SMARTS. If you notice any bugs, we would greatly appreciate your feedback.

[skalkin]

@Zhirnoff thanks a lot! We'll give Ketcher another try, and will surely share the feedback.
@MariaDolotova FYI

[Zhirnoff]

Bug is not reproduced in Prod Version 2.15.0

[MariaDolotova]

Hi @Zhirnoff ! thank you very much for the update. I'm now testing setting of smarts to Ketcher. But when I call setMolecule method with the following smarts: "[!#6&!#7]1:[#6]:[#6]:[#6]:[#6]:[#6]:1" I get an error:

Obviously, we need to pass some additional parameter when creating the sketcher. Or set it after sketcher was created. Can you please point me to the documentation where I can get more information about this smarts_mode and how to set it?

[Zhirnoff]

@MariaDolotova I use command in DevTool Console: ketcher.setMolecule ('[!#6&!#7]1:[#6]:[#6]:[#6]:[#6]:[#6]:1')

[Zhirnoff]

@MariaDolotova We are providing some information about the API from our knowledge base:
EPMLSOP-Ketcher'sAPI-300124-1810-2348.pdf

[MariaDolotova]

@Zhirnoff , thank you, the problem was fixed.

[Zhirnoff]

@MariaDolotova You're welcome! I'm glad to hear that the problem has been resolved. If you have any further questions or issues, feel free to ask.