Update OCL to v2022.10.2 #141
Conversation
targos
commented
Oct 16, 2022
targos
commented
- chore: update dependencies
- feat: update OCL to v2022.10.2
- test: update diastereotopicIDs test for new OCL version
__tests__/diastereotopicIDs.js
Outdated
| expect(diaIDsH).toMatchInlineSnapshot(` | ||
| [ | ||
| "gOp@DiekjjiJ@qAP_iDCaU@", | ||
| "gOp@DiVMjjij@qAP_iDCaU@", | ||
| "gOp@DiWMjj\`FHJC}H\`\\Jh", | ||
| "gOp@DjWkjj\`FHJC}H\`\\Jh", | ||
| "gOp@DfUkjj\`FHJC}H\`\\Jh", | ||
| "daD@\`J@DjYvzjjdBbB@_iBTbUP", | ||
| "daD@\`J@DjYvzjjdBbJ@_iBTbUP", | ||
| "daD@\`N@DjWjZjjdB\`b@_iB\\bUP", | ||
| "daD@\`N@DjWjZjjdB\`j@_iB\\bUP", | ||
| "daD@\`N@DjWzZjjdBL\`_iB\\bUP", | ||
| "daD@\`N@DjWzZjjdBM@_iB\\bUP", | ||
| "daD@\`B@LddRK]UUP@RDIDj\`", | ||
| "daD@\`F@DjUZzjj\`A~dHrIU@", | ||
| ] | ||
| `); |
There was a problem hiding this comment.
@lpatiny Some ids have changed. Should we do a major release of this library? I don't know exactly what the difference is. Maybe the new ids are not compatible with older versions (how can we know?).
There was a problem hiding this comment.
If I understand correctly, the changes are an addition of 3 new query feature fields:
There was a problem hiding this comment.
For me it is quite complex because we store the NMR assignment as a diastereotopicID (in the .nmrium file for example). This means that changing the code force us to have a migration path and it would not be compatible with previous versions.
There was a problem hiding this comment.
I created an issue:
I tested the new code and they are not depicted correctly with the old version (current JS version) of openchemlib. It can be tested on https://www.cheminfo.org/?viewURL=https%3A%2F%2Fcouch.cheminfo.org%2Fcheminfo-public%2F1cc9e892242664b1d5a37312bda159ef%2Fview.json&loadversion=true&fillsearch=Display+OCLcode+oclID
But to be sure I would need that you 'escape' the result because I'm not sure there are no problematic backspace and we deal correctly with escape.
Are you able to add here the list of the 'escape' of all the strings ? (the view unescape them)
There was a problem hiding this comment.
escaped version:
[
'gOp@DiekjjiJ@qAP_iDCaU@',
'gOp@DiVMjjij@qAP_iDCaU@',
'gOp@DiWMjj%60FHJC%7DH%60%5CJh',
'gOp@DjWkjj%60FHJC%7DH%60%5CJh',
'gOp@DfUkjj%60FHJC%7DH%60%5CJh',
'daD@%60J@DjYvzjjdBbB@_iBTbUP',
'daD@%60J@DjYvzjjdBbJ@_iBTbUP',
'daD@%60N@DjWjZjjdB%60b@_iB%5CbUP',
'daD@%60N@DjWjZjjdB%60j@_iB%5CbUP',
'daD@%60N@DjWzZjjdBL%60_iB%5CbUP',
'daD@%60N@DjWzZjjdBM@_iB%5CbUP',
'daD@%60B@LddRK%5DUUP@%7FRDIDj%60',
'daD@%60F@DjUZzjj%60A%7EdHrIU@'
]
