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In the opened "Atom properties" window select Valence 0 (zero). Click OK.
Click "Save as" button.
In the Format field set "Daylight SMILE". Click "Save to file" button.
Clear the canvas.
Open saved in 6th step file.
Actual result
The atom with added valence is replaced with diradical (singlet).
Other variants show in the table:
Valence\Format
MOL
Daylight Smile
Extended Smile
Daylight SMART
Inchi
Inchi Auxinfo
CML
0
OK
is replaced with diradical
disappears
Can't be saved
disappears
disappears
disappears
1
OK
is replaced with diradical
disappears
Can't be saved
disappears
disappears
OK
2
OK
is replaced with diradical
is replaced with diradical
Can't be saved
is replaced with triplet
is replaced with diradical
OK
3
OK
is replaced with monoradical
is replaced with monoradical
Can't be saved
is replaced with monoradical
is replaced with monoradical
OK
4
OK
disappears
disappears
Can't be saved
disappears
disappears
OK
5
OK
OK
OK
Can't be saved
OK
OK
OK
6
OK
OK
OK
Can't be saved
OK
OK
OK
7
OK
OK
OK
Can't be saved
OK
OK
OK
8
OK
OK
OK
Can't be saved
OK
OK
OK
This table is about carbon atom. For other atoms it can be different behavior.
Expected result:
The structures with added valences should saved and opened as they were created. In the case if such structure can't be saved the warning message should appear and warn user that the valences can be lost after saving.
The text was updated successfully, but these errors were encountered:
Warning message:"In Daylight SMILES valence is not supported" appears, but if User save structure in .smi or .inchi format (according to the table) and then open it - atom with valence rendering still incorrectly as at actual result description.
Steps to reproduce
Actual result
The atom with added valence is replaced with diradical (singlet).
Other variants show in the table:
This table is about carbon atom. For other atoms it can be different behavior.
Expected result:
The structures with added valences should saved and opened as they were created. In the case if such structure can't be saved the warning message should appear and warn user that the valences can be lost after saving.
The text was updated successfully, but these errors were encountered: