epam / epam/Indigo

Impossible to calculate properties of the molecule patial selection (without R-Group) if molecule contains R-Group

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#389 0 comments 0 reactions 1 assignee Claimed by @mkviatkovskii View on GitHub
Micromolecules canvas Priority: Low Severity: Low
Dominant language
C++
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406
Forks
134
Avg merge
2d 11h
Merged PRs (30d)
24

Description

Affected versions: Standalone

_Scenario 1._

Steps to reproduce:
1. Launch Ketcher.
2. Execute 'v2/indigo/calculate' with the following parameters:
struct
[ketcher (55).zip](https://github.com/epam/Indigo/files/6271289/ketcher.55.zip)
selected: [4, 5, 6, 7, 8, 9, 10, 11, 12]
![Image](https://github.com/user-attachments/assets/156db2a2-fa73-4089-94f8-c6ba3efa33bf)

Expected result: 'Chemical Formula', 'Molecular Weight', 'Exact Mass', 'Elemental Analysis' fields in the 'Calculated values' window are filled with the correct data.

Actual result: The 'Calculated values' window is opened with the following data: 'Chemical Formula' field is filled with the correct formula, 'Molecular Weight'/'Exact Mass'/'Elemental Analysis' fields are filled with 'mass: Cannot calculate mass for structure with pseudoatoms, template atoms or RSites' warning.
![Image](https://github.com/user-attachments/assets/f3293e12-4e21-4393-a323-cf8c93af36b8)

_Scenario 2._

Steps to reproduce:
1. Launch Ketcher.
2. Execute 'v2/indigo/calculate' with the following parameters:
struct
[ketcher56.zip](https://github.com/epam/Indigo/files/6296649/ketcher56.zip)
selected: [8, 9, 10]

Expected result: 'Chemical Formula', 'Molecular Weight', 'Exact Mass', 'Elemental Analysis' fields in the 'Calculated values' window are filled with the correct data.

Actual result: The 'Calculated values' window is opened with the following data: 'Chemical Formula' field is filled with incorrect data (C6H13()n), 'Molecular Weight'/'Exact Mass'/'Elemental Analysis' fields are filled with 'mass: Cannot calculate mass for structure with repeating units' warning.

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