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Polymer Editor Open file

IuliiaNisanbaeva edited this page Feb 4, 2022 · 1 revision
As I want so that
Ketcher polymer editor user to open *.mol file containing peptide structure I can see the structure in Ketcher and be able to modify it using Ketcher
Ketcher polymer editor user to open *.helm file containing peptide structure I can see the structure in Ketcher and be able to modify it using Ketcher

1. Context

Supported formats are: *.mol (v3000), .HELM and text files with MOL or HELM notation inside (.txt , .*doc, .docx, .rtf). Explore the *.mol information here:

Peptide structures are supported only by the v3000 format of the *.mol file. The v2000 format is not presents structured view of polymers and couldn't be recognized by peptide editor. The problem for future development is to recognize polymer structure in v2000 format from the chemical libraries.

There are 2 possible ways to capture the peptides in the v3000 mol file, explore them here http://help.accelrysonline.com/insight/2018/content/pdf_files/bioviachemicalrepresentation.pdf:

Glossary: Peptide Glossary - check it for information on HELM format

3. Assumptions

ID Assumption
1 HELM notation will most like be opened as text pasted from the clipboard. Opening from files of .helm, .txt format would be more rare scenario.
2 *.MOL notation of v3000 will be opened mostly from files with *.mol, *.txt format. Opening from clipboard will be more rare scenario, but we should support it just like we do in general Ketcher.
3

4. Additional information (optional)

The window will have the same appearance as in the standard Ketcher, except the image opening icon image

8. Acceptance Criteria

User Group GIVEN WHEN THEN
1 Ketcher polymer editor User Polymer editor mode of the Ketcher enabled viewing on the tool panel I see the Open icon with tooltip "Open... (Ctrl + O) " when hovering on it
2 clicking on the Open icon
OR
using the shortcut Ctrl + O
Ketcher provides the ability to select file from the workstation
OR drag file
OR paste the text from the clipboard
AND
Ketcher Polymer Editor allows to select *.mol, *.helm files by default with the ability to select all files
3 clicking on the Open icon
OR
using the shortcut Ctrl + O
AND
way of adding file is selected
Ketcher Polymer Editor checks that structure opened is a polymer one
AND
Ketcher provides the ability to add structure to Canvas
OR
Open structure as a new project
3.1 conditions from the no3 are fulfilled
AND
'Add to Canvas' option was selected
Canvas in the same state as it was before adding new structure
AND
Ketcher creates the new structure which is moved on canvas by the user's cursor. The first cursor click determines the location of the structure on the canvas
3.2 conditions from the no3 are fulfilled
AND
'Open as New project' option was selected
New canvas is opening and Ketcher creates the structure in the upper left corner.
4 selecting the *.HELM or *txt file with HELM format content or HELM format text was copied from the clipboard
AND the opening was confirmed
Ketcher creates the structure for the canvas in accordance with HELM mapping rules
AND
positions it on the canvas in accordance with the open mode selected and in accordance with the alignment rules
AND
Ketcher enumerates chains and monomers in it in accordance with Peptide business rules
5 selecting the *.mol or *txt file with *mol format content or *mol format text was copied from the clipboard
AND the opening was confirmed
AND Ketcher recognize that the format of *.mol file is v2000
Pop-up window with 2 options is showing:
Open the file in the regular Ketcher
OR
Stay in Polimer editor mode
5.1 conditions from the no5 are fulfilled
AND
" Open the file in the regular Ketcher '' option is selected
Ketcher switched to standard mode
Ketcher creates the structure for the canvas in accordance with existing *.MOL mapping rules
AND
positions it on the canvas in accordance with the open mode selected and in accordance with the alignment rules
5.2 conditions from the no5 are fulfilled
AND
"Stay in Polimer editor moder '' option is selected
Pop-up window is closed
AND Ketcher stay in Polymer editor mod
AND Canvas in the same state as it was before Conditions from the no5 are started
6 selecting the *.mol or *txt file with *mol format content or *mol format text was copied from the clipboard
AND the opening was confirmed
AND Ketcher recognize that the format of *.mol file is v3000
Ketcher creates the structure for the canvas in accordance with *.MOL mapping rules
AND
positions it on the canvas in accordance with the open mode selected and in accordance with the alignment rules
AND
Ketcher enumerates chains and monomers in it in accordance with Peptide business rules
7 selecting the supported format, which includes names of monomers not from Ketcher's library
AND the opening was confirmed
Ketcher creates the structure for the canvas for known monomers
AND messege shown "Part of monomers was not recognized and was not added"
8 **selecting unsupported format.
AND the opening was confirmed **
**Error message is shown "Given file could not be loaded. Please select a file in supported format: *.mol, .HELM, .txt"
9 empty file or file without HELM/mol notation selected
AND the opening was confirmed
'OPEN STRUCTURE' window is shown (the same window as shown after "paste the text from the clipboard" option is selected)
AND
Ketcher provides the ability to paste the text from the clipboard
10 option 'paste the text from the clipboard ' is selected
AND
information pasted not in helm/mol format

AND the opening was confirmed
Error message is shown "Convert error! Given string could not be loaded as (query or plain) molecule or reaction, see the error messages: 'scanner: BufferScanner::read() error', 'scanner: BufferScanner::read() error', 'molecule auto loader: SMILES loader: unexpected end of input', 'molecule auto loader: SMILES loader: unexpected end of input'"
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