MAINT: improve error with SMILES #28
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* The error message when processing conventional SMILES strings can be confusing, as observed at: marrink-lab/polyply_1.0#390 (comment) * For cases like that where there are no polymeric fragments (i.e., no use of braces), this patch improves the error message (and adds a test for it) to nudge the user to BigSMILES or CGSmiles formats.
fgrunewald
requested changes
Nov 6, 2024
* Adjust the error message for usage of unsupported conventional SMILES strings to only recommend CGSmiles format, based on reviewer feedback. * Fixed a bug where `test_syntax_errors` test was not actually checking the correctness of the emitted error strings, then fixed any issues that slipped through because of this.
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I pushed a commit that attempts to resolve the first round of review comments. Also, I noticed that |
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The error message when processing conventional SMILES strings can be confusing, as observed at:
ENH: parameters/steps needed to build SEBS marrink-lab/polyply_1.0#390 (comment)
For cases like that where there are no polymeric fragments (i.e., no use of braces), this patch improves the error message (and adds a test for it) to nudge the user to BigSMILES or CGSmiles formats.