Isotopes - Revision history

Frodo: asdf

2024-05-02T17:40:22Z

asdf

← Older revision		Revision as of 17:40, 2 May 2024
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	~~In [[Zinc12]], our policy was to "flatten"~~ isotopes~~, removing the labeled atom~~. ~~One advantage 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.~~		How are isotopes handled in ZINC? e.g. 13C, or 2H?

	In [[ZINC15]], we ~~now filter~~ molecules ~~containing~~ labeled isotopes ~~out and never load them~~ into [[ZINC]].		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]].

Frodo: asdf

2015-06-11T04:37:18Z

asdf

← Older revision		Revision as of 04:37, 11 June 2015
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	In [[~~ZINC12~~]], our policy was to "flatten" isotopes, removing the labeled atom. One advantage 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 [[Zinc12]], our policy was to "flatten" isotopes, removing the labeled atom. One advantage 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 now filter molecules containing labeled isotopes out and never load them into [[ZINC]].		In [[ZINC15]], we now filter molecules containing labeled isotopes out and never load them into [[ZINC]].
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	Back to [[:Category:ZINC15]]		Back to [[:Category:ZINC15]]
	[[Category:ZINC15]		[[Category:ZINC15]]
	[[Category:Policy]]		[[Category:Policy]]

Frodo: sadf

2015-06-11T04:36:27Z

sadf

New page

In [[ZINC12]], our policy was to "flatten" isotopes, removing the labeled atom. One advantage 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 now filter molecules containing labeled isotopes out and never load them into [[ZINC]].

We hope this policy meets with your approval. As always, we welcome [[feedback]].

Back to [[:Category:ZINC15]]
[[Category:ZINC15]
[[Category:Policy]]