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Some molecules are miss-classified #4

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EMVGaron opened this issue Jul 16, 2020 · 1 comment
Open

Some molecules are miss-classified #4

EMVGaron opened this issue Jul 16, 2020 · 1 comment
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bug Something isn't working help wanted Extra attention is needed

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@EMVGaron
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Some molecules such as CO are being miss-classified.
In this case, CO should be considered inorganic but it's classified as organic.
The filter applied in principle should be able to establish this difference, since first checks for molecules with C or c atoms, then runs Chem.AddHs to see if the molecule has carbons and hydrogens and if not, checks if it has halogen elements (Cl, F, Br, I).
It None is returned from those filters, the molecule is considered inorganic.

Filters need to be checked with this particular cases to see what is happening.

@EMVGaron EMVGaron added bug Something isn't working help wanted Extra attention is needed labels Jul 16, 2020
@EMVGaron
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In this case, Chem.AddHs adds hydrogens to CO, so that's why it is classified as organic.
I need to see if there's any way to avoid that, making RDKit able to recognize the molecule or acting directly on the atom valences.

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