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add sanitize arg in read_sdf #38
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Thank you @Ishan-Kumar2 for your contribution! @maclandrol do you think it's usefull to propagate |
Aside from not validating the SDF definition, I am struggling to see use cases where ^ On second thought, yes. |
Thanks for the feedback @maclandrol and @hadim I just checked that the sanitize_mol is causing the output to have a different address as the original molecule. This causes the GetPropsAsDict() function to not work and hence some of the tests fail. Is there a fix through which we can keep the old addresses? |
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Good catches, the props are lost during sanitize_mol
. You could use dm.copy_mol_props
or dm.set_mol_props
.
I will let @maclandrol doing a last review and it should be fine. Tests are failing because of the conflict in the doc dependencies not related to this PR. I just fixed it on |
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See comment on sanitize_mol. Otherwise lgtm
Thanks @Ishan-Kumar2 for the awesome contribution ! |
Thanks for your contribution!!! |
Checklist:
news
entry.news/TEMPLATE.rst
tonews/my-feature-or-branch.rst
) and edit it.