Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Failed to convert from cml file in case of only rgroup is present without rgroup reference #291

Open
ensemenova opened this issue Jan 13, 2021 · 1 comment
Assignees
Labels

Comments

@ensemenova
Copy link

Steps to reproduce:

Send POST request to https://lifescience.opensource.epam.com/v2/indigo/convert
with following payload
{"struct":"<?xml version=\"1.0\" ?>\n<cml>\n <molecule title=\"\" />\n <Rgroup rgroupID=\"5\">\n <molecule>\n <atomArray>\n <atom id=\"a0\" elementType=\"C\" x2=\"3.8\" y2=\"-1.325\" />\n <atom id=\"a1\" elementType=\"C\" x2=\"3.8\" y2=\"-2.325\" />\n </atomArray>\n <bondArray>\n <bond atomRefs2=\"a0 a1\" order=\"1\" />\n </bondArray>\n </molecule>\n </Rgroup>\n</cml>\n","output_format":"chemical/x-mdl-molfile","options":{"smart-layout":true,"ignore-stereochemistry-errors":true,"mass-skip-error-on-pseudoatoms":false,"gross-formula-add-rsites":true}}
Actual result:
502 Bad Gateway Response status is returned

Expected result:
Correct rgroup molecule description, i.e.
`$MDL REV 1
$MOL
$HDR

$END HDR
$CTAB
0 0 0 0 0 999 V2000
M END
$END CTAB
$RGP
5
$CTAB
2 1 0 0 0 999 V2000
7.7000 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9929 -1.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
M END
$END CTAB
$END RGP
$END MOL`

@ensemenova
Copy link
Author

Please notify Ketcher project when fixed

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Projects
None yet
Development

No branches or pull requests

3 participants