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In Chianti, and also in VALD atoms, these two queries behave differently:
SELECT ALL WHERE MoleculeInchiKey='WSFSSNUMVMOOMR-HTIUTIAYSA-N'
raises nothing (restrictable not understood by the node); bu…
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currently, they are not automatically inserted when the DB is created, but by hand via loading Mishas inchi-table and the doing
update species set inchikey=(SELECT inchi_key from inchi where specie_i…
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the fields in the species table/model are varchar(16) for some reason. should be much longer. the fields then need to be re-filled. see also issue #31
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InChI generation seems to be failing for phenylic radicals. I end up with gaps like this in inchiDictionary.txt:
CH2CO(38) CH2CO InChI=1/C2H2O/c1-2-3/h1H2 CCGKOQOJPYTBIH-UHFFFAOYAO
PHE…
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This is the same error as we had earlier. But this error occured on other job with PM3 ON.
I am still surprized that on server I can see the job is running but it is already failed a week before.
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