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If possible, provide more verbose messaging on parse.smiles failures #128

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allaway opened this issue Feb 23, 2022 · 0 comments
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@allaway
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allaway commented Feb 23, 2022

Is your feature request related to a problem? Please describe.
I'm running into an issue where I can run a shiny app (https://github.com/Sage-Bionetworks/polypharmacology-db) locally and on a Shiny Server with no issues, but when I deploy it to shinyapps.io, rcdk is no longer able to parse valid smiles. I think it's probably related to a dependency, but I'm having trouble narrowing down the source of the failure. If I export the packaged app from shinyapps.io and run it locally, it works fine. This makes me think that it's something that's happening in Java/CDK but some diagnostic messages would be useful to narrow down the cause.

Describe the solution you'd like
It could be helpful if there was a 'verbose' mode that printed CDK messages and/or warnings.

Additional context
Feel free to close if this is not realistic, or impossible, which it might be. :)

The error I get on shinyapps.io is:

2022-02-23T20:39:34.521424+00:00 shinyapps[5401584]: SEND {"errors":{},"values":{},"inputMessages":[{"id":"smiles","message":{"value":"O=C1O/C(=C/Br)CCC1c1cccc2ccccc12"}}]}
2022-02-23T20:39:34.667965+00:00 shinyapps[5401584]: SEND {"progress":{"type":"binding","message":{"id":"structureimage"}}}
2022-02-23T20:39:34.695932+00:00 shinyapps[5401584]: SEND {"recalculating":{"name":"sims","status":"recalculating"}}
2022-02-23T20:39:34.727783+00:00 shinyapps[5401584]: O=C1O/C(=C/Br)CCC1c1cccc2ccccc12Warning in rcdk::parse.smiles(as.character(input)) :
2022-02-23T20:39:34.727785+00:00 shinyapps[5401584]:   1 out of 1 SMILES were not successfully parsed, resulting in NULLs.

Locally, I don't see this - the smiles above parses just fine:

SEND {"errors":{},"values":{},"inputMessages":[{"id":"smiles","message":{"value":"O=C1O/C(=C/Br)CCC1c1cccc2ccccc12"}}]}
RECV {"method":"update","data":{"smiles":"O=C1O/C(=C/Br)CCC1c1cccc2ccccc12"}}
SEND {"progress":{"type":"binding","message":{"id":"sims"}}}
SEND {"busy":"busy"}
SEND {"progress":{"type":"binding","message":{"id":"simmoltab"}}}
SEND {"progress":{"type":"binding","message":{"id":"structureimage"}}}
SEND {"recalculating":{"name":"sims","status":"recalculating"}}
O=C1O/C(=C/Br)CCC1c1cccc2ccccc12new("jobjRef", jobj = <pointer: 0x7f8781ec5888>, jclass = "org/openscience/cdk/interfaces/IAtomContainer")
Joining, by = "inchikey"
@allaway allaway changed the title If possible, provide more info on parse.smiles failures If possible, provide more verbose messaging on parse.smiles failures Feb 23, 2022
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