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Add explicit_hydrogen parameter#741

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+214-98

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Commits on Feb 23, 2025

• Add explicit_hydrogen parameter

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  dd00e32

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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.

  

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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.

  

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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

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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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