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Impossible to calculate properties of the selected without R-Group label (or SRU polymer) part of the molecule

Open Svetlana-Asinovskaia opened this issue 3 years ago • 0 comments

Affected versions: Standalone

Scenario 1.

Steps to reproduce:

  1. Launch Ketcher.
  2. Execute 'v2/indigo/calculate' with the following parameters: struct
    ketcher (55).zip selected: [4, 5, 6, 7, 8, 9, 10, 11, 12]

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.

Scenario 2.

Steps to reproduce:

  1. Launch Ketcher.
  2. Execute 'v2/indigo/calculate' with the following parameters: struct
    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.

Svetlana-Asinovskaia avatar Apr 07 '21 11:04 Svetlana-Asinovskaia