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Bug fix for EM #17

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maabuu merged 2 commits into main from dev_check_em_inchi

Oct 18, 2023

Owner

maabuu commented Oct 18, 2023

Internal energy test:

Add check for InChI validity right after it is created. Some molecules that pass RDKit's sanitization checks yield invalid InChi strings and cause errors later on.

maabuu added 2 commits

October 18, 2023 09:36


          Check molecule validity when generating inchi

3f02c60


          Set default inchi strict to false.

9cc464f

maabuu merged commit 94be8fd into main

16 checks passed

maabuu deleted the dev_check_em_inchi branch

October 18, 2023 08:52

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