Isotopes: Difference between revisions
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How are isotopes handled in ZINC? e.g. 13C, or 2H? | |||
In [[ZINC15]], we | In [[Zinc12]], our policy was to "flatten" isotopes, transforming into the base element. Thus 13C became C and 2H became H. One advantage of this strategoy was that it allowed you to find more compounds. One disadvantage was that most of the time, our users want to avoid labeled isotopes, and thus these molecules were a distraction. | ||
In [[ZINC15]], we filtered out molecules with labeled isotopes. They were not loaded into ZINC15, ZINC20 or ZINC-22. | |||
We hope this policy meets with your approval. As always, we welcome [[feedback]]. | We hope this policy meets with your approval. As always, we welcome [[feedback]]. | ||
Latest revision as of 17:40, 2 May 2024
How are isotopes handled in ZINC? e.g. 13C, or 2H?
In Zinc12, our policy was to "flatten" isotopes, transforming into the base element. Thus 13C became C and 2H became H. One advantage of this strategoy was that it allowed you to find more compounds. One disadvantage was that most of the time, our users want to avoid labeled isotopes, and thus these molecules were a distraction.
In ZINC15, we filtered out molecules with labeled isotopes. They were not loaded into ZINC15, ZINC20 or ZINC-22.
We hope this policy meets with your approval. As always, we welcome feedback.
Back to Category:ZINC15