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Drag drop molfile expands hydrogens #2280

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lpatiny opened this issue Mar 30, 2023 · 3 comments
Closed

Drag drop molfile expands hydrogens #2280

lpatiny opened this issue Mar 30, 2023 · 3 comments
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@lpatiny
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lpatiny commented Mar 30, 2023

When you drag and drop a molfile that do not contain hydrogens :

cytisine.mol.zip

The hydrogens are expanded by default and this should not be the case.

image

@jobo322
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jobo322 commented Apr 10, 2023

the hydrogens appears expanded because we add the implicit hydrogens at the moment to load the molecule.

@lpatiny
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lpatiny commented Jul 22, 2023

In fact it is obviously me that asked for it:

But I don't know why or if it has any advantage. For prediction it would make sense because we should not have reordering of the proton but I don't think we should rely on it.

I reverted the addImplicitHydrogens while keeping the 'toMolfile' that reorder hydrogens if present.

https://github.com/cheminfo/nmr-load-save/commit/1b65b3c7232bb3c80788dbbbf4706b0fff196e3a

@jobo322
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jobo322 commented Aug 14, 2023

it is done from 0.16.0 version of nmr-load-save

@jobo322 jobo322 closed this as completed Aug 14, 2023
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