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zzjl20
added some commits
Apr 17, 2019
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Please try without parentheses. [M+CH3COOH-H]- will pass the validator. We have not implemented parentheses in PRECURSOR_TYPE. |
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Thank you so much! |
zzjl20
changed the title
Not pass the validator
modified records
Apr 18, 2019
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Thank you. I fixed this. |
meier-rene
changed the base branch from
master
to
dev
Apr 25, 2019
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Thank you for contribution. I would like to integrate your pull request. But because there were some issues i have forked your repo and fixed things there. I will give you a list with issues, so that you can adjust your release procedure for future contribution. We also try to make our release procedure more robust at the moment and we constantly improve the validator to identify all known issues. Part of the new release procedure is to commit pull requests to a development branch only and to use the development branch of the validator for validation. I will adjust instructions on the README soon. |
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@meier-rene did you just substitute letters, or regenerate the entire InChIs and InChIKeys? |
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I fixed the InChI by substituting '1' with '1S' and regenerated the InChI-Key from the InChI. After the modification of the InChIs the InChI-Keys didnt fit to the InChIs any more and the validator was marking them invalid. '1'->'1S' change did only change the last 2 letters of the InChI-Key. |
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It would be better to regenerate *both* standard InChI and InChIKey from the SMILES using the standard options. The “S” marks that the standard settings have been used, it’s dangerous to just substitute a letter and hope the rest matches … because there are a variety of options that can be used to create the non-standard forms …
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zzjl20 commentedApr 17, 2019
I found that current validator maybe malfunction on 2.5.1 Subtag: PRECURSOR_TYPE:
MS$FOCUSED_ION: PRECURSOR_TYPE [(M+CH3COOH)-H]-
But other type (like [M+H]+ or [M-H]- ...) can pass the validator.
Can somebody tell me what's wrong with my record?