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Actelion / openchemlib

Open source Java-based chemistry library
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get molweight without rounding off #93

Open epbpo opened 1 year ago

epbpo commented 1 year ago

I need a method that can retrun mol weight with decimal without rounded mass

thsa commented 1 year ago

getMolWeight() of ExtendedMolecule returns the rounded int mol weight new MolecularFormula(mol).getAbsoluteWeight() or getRelativeWeight() give you the exact weight, either mix of natural abundance or from the most abundant isomers

Von: epbpo @.> Gesendet: Donnerstag, 18. Mai 2023 17:12 An: Actelion/openchemlib @.> Cc: Subscribed @.***> Betreff: [Actelion/openchemlib] get molweight without rounding off (Issue #93)

I need a method that can retrun mol weight with decimal without rounded mass

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