SMILES without property info #3837
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greglandrum
rajathsalegame
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Is there an easy way to convert a mol that has stored properties to SMILES without the properties getting encoded into the SMILES? I need the mol to retain properties, because for some strange reason, adding atom map numbers as a property to the mol results in reversed chirality when I write the SMILES. That bug is referenced here: #3835 |
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Answered by
greglandrum
Feb 22, 2021
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I've commented on #3835 itself, but that's not a bug. If you want to output a SMILES that doesn't include atom map numbers, you can just remove the atom map numbers from the molecule by setting them to zero:
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greglandrum
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I've commented on #3835 itself, but that's not a bug.
If you want to output a SMILES that doesn't include atom map numbers, you can just remove the atom map numbers from the molecule by setting them to zero: