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SDF files with properties may not set the units correctly. #53

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paulsaxe opened this issue Aug 9, 2024 · 0 comments
Open

SDF files with properties may not set the units correctly. #53

paulsaxe opened this issue Aug 9, 2024 · 0 comments
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paulsaxe commented Aug 9, 2024

  • read_structure_step version:
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Description

Reading and SDF file created with structures optimized by MOPAC includes properties such as the dipole moment. When these are read the units of the properties -- which are not carried in the SDF file and would not be handled by the reader if they were -- are not added when the property is created. The property has the form of 'dipole moment#MOPAC#PM6-ORG' which is not found in the standard properties due to the added attributes of the code and model.

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@paulsaxe paulsaxe added the bug Something isn't working label Aug 9, 2024
@paulsaxe paulsaxe self-assigned this Aug 9, 2024
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