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chembl / libRDChEBI

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Formula mismatch CHEBI:41981 #5

Closed theArsalanM closed 8 months ago

theArsalanM commented 8 months ago

CHEBI:41981 has formula "D2O" in ChEBI1.0, but in ChEBI2.0 it is being calculated as "H2O"

Note: both ChEMBL and PubChem also report it as H2O

Need to investigate if this is a bug or expected behavior.

eloyfelix commented 8 months ago

isotopes are not taken into account for now (we don't do it in ChEMBL) but we may want to do it in ChEBI. Hydrogen is a bit special since Deuterium and Tritium are sometimes treated by replacing the [2H] and [3H] by D and T.

eloyfelix commented 8 months ago

this has been fixed