Add `explicit_hydrogen` parameter#741

Merged

padix-key merged 12 commits intobiotite-dev:interfacesfrom

padix-key:rdkit

Feb 24, 2025

Commits on Feb 23, 2025

Add `explicit_hydrogen` parameter
padix-key
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Use canonical rdkit import
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fix: enable returning molecules without conformers (with nan coords). Also set coordinates of non-3d conformers to nan even when explicitly requested, as they are meaningless.

Croydon-Brixton
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padix-key
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feat: attempt to type-cast extra annotations instead of always leaving them as 'str' objects. Also type-cast the rdkit internal 'isImplicit' flag.

Croydon-Brixton
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padix-key
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fix: suggestion for default case & warnings for explicit hydrogens

Croydon-Brixton
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Update src/biotite/interface/rdkit/mol.py

padix-key
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Infer `explicit_hydrogen` from presence of hydrogen atoms
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Add author
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Make 2D and 3D conformers selectable
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Allow multiple types for extra annotations
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Note that the atoms are in the same order
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Commits on Feb 24, 2025

Fix typo

padix-key
and
Croydon-Brixton
authored