Indigo
Indigo copied to clipboard
Impossible to calculate properties of the selected without R-Group label (or SRU polymer) part of the molecule
Affected versions: Standalone
Scenario 1.
Steps to reproduce:
- Launch Ketcher.
- 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:
- Launch Ketcher.
- 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.