MOL2 parser populates elements attribute #3063
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IAlibay
requested changes
Aug 5, 2021
IAlibay
requested changes
Aug 5, 2021
IAlibay
requested changes
Aug 12, 2021
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@IAlibay I could see your if/else vs try/catch benchmark twice but now that I resolved one conversation both disappeared. Anyways, I can reproduce your numbers locally: similar performance when no exception is triggered but a factor of 2 in performance drop when exceptions are triggered often. I'll change the code as suggested, thanks for bringing this up! |
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I'll have a final look in the morning - hopefully we should be good. @richardjgowers - do you want to have another look or shall I dismiss your review? (I think your initial comments have all be addressed now) |
Co-authored-by: Irfan Alibay <[email protected]>
IAlibay
approved these changes
Aug 13, 2021
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Fixes #3062
Changes made in this Pull Request:
elementsattribute when parsing MOL2 fileThe elements are validated as for the
PDBParserand empty records are used if the element is invalid.When #2927 and #3057 are merged I can add a test for the selection and remove the bonds from the
mol2_wrong_elementstest variable.PR Checklist