Calculate stereochemistry not working

chembl / GLaDOS

Web Interface for ChEMBL @ EMBL-EBI

https://www.ebi.ac.uk/chembl/

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Calculate stereochemistry not working #1247

Closed Emma-Manners closed 4 years ago

Emma-Manners commented 4 years ago

If I click on rapamycin, then structure search and then calculate stereochemistry, I get an error.

eloyfelix commented 4 years ago

Hi, this is a beaker related bug. I'll take a look at it as soon as I can.

eloyfelix commented 4 years ago

beaker endpoints are now working as originally designed:

https://colab.research.google.com/drive/1KgJ904kXpJOtekxwqsKAjrkopHs2Bygd?authuser=1#scrollTo=Zwdk1J1bwzVl

we need to check how marvin is calling them, if it can be changed and if marvin upgrade broke anything.

eloyfelix commented 4 years ago

current marvin version v18.11.0 changed a bit the format of its document so all beaker functions that required to read it crashed. this is now updated and functions are working. We should not upgrade marvin for a while since v20 changes a lot the format!

Emma-Manners commented 4 years ago

This is now working perfectly