ZINC12:Notes on ZINC repair - Revision history

Khtang at 23:15, 4 January 2019

2019-01-04T23:15:11Z

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	[[Category:~~ZINC~~]]		[[Category:ZINC12]]
	[[Category:Curator]]		[[Category:Curator]]

Frodo: Frodo moved page Notes on ZINC repair to ZINC12:Notes on ZINC repair without leaving a redirect: standardization

2015-10-02T00:32:20Z

Frodo moved page Notes on ZINC repair to ZINC12:Notes on ZINC repair without leaving a redirect: standardization

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Revision as of 00:32, 2 October 2015

Frodo at 05:17, 13 March 2014

2014-03-13T05:17:53Z

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	[[Category:ZINC]]		[[Category:ZINC]]
	[[Category:~~Problems]]~~		[[Category:Curator]]
	~~[[Category:Repair~~]]

Therese: 2 revisions

2012-10-08T20:31:13Z

2 revisions

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Revision as of 20:31, 8 October 2012

Frodo at 22:06, 19 October 2010

2010-10-19T22:06:09Z

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	From time to time, we fix molecules in ZINC. Often, we are able to make the fix in place, retaining the same ZINC ID.		From time to time, we fix molecules in ZINC. Often, we are able to make the fix in place, retaining the same ZINC ID.

	In some cases, we end up loading the molecule as a new ZINC ID and revoking the old ZINC ID. We try to avoid this. To find the new molecule, use the ZINC Search feature, by pasting in the SMILES of the molecule you are looking for. Try first by using the "99%" similarity, and if that fails, use "90%".		In some cases, we end up loading the molecule as a new ZINC ID and revoking the old ZINC ID. We try to avoid this. To find the new molecule, use the ZINC Search feature, by pasting in the SMILES of the molecule you are looking for. Try first by using the "99%" similarity, and if that fails, use "90%".

			Sometimes molecules are so mangled that we have to revoke them completely. In this case, we publish revoked molecules in http://zinc.docking.org/broken/ , organized by the date of deletion.

	We aim to make ZINC a useful resource for research. To do this, we are continually using it ourselves, which leads us to identify problems, and to fix them. You can help us by sending any problems you notice to our attention. We will try to react promptly.		We aim to make ZINC a useful resource for research. To do this, we are continually using it ourselves, which leads us to identify problems, and to fix them. You can help us by sending any problems you notice to our attention. We will try to react promptly.

Frodo: ZINC repair first draft

2010-10-19T21:57:27Z

ZINC repair first draft

New page

Notes on ZINC repair.

From time to time, we fix molecules in ZINC. Often, we are able to make the fix in place, retaining the same ZINC ID.

In some cases, we end up loading the molecule as a new ZINC ID and revoking the old ZINC ID. We try to avoid this. To find the new molecule, use the ZINC Search feature, by pasting in the SMILES of the molecule you are looking for. Try first by using the "99%" similarity, and if that fails, use "90%".

We aim to make ZINC a useful resource for research. To do this, we are continually using it ourselves, which leads us to identify problems, and to fix them. You can help us by sending any problems you notice to our attention. We will try to react promptly.

There is a delay between when the fix is made, and when it begins showing up in ready-to-download ZINC subsets. This is because generating static exports of ZINC, some of which are dozens or even hundreds of gigabytes, takes time.

Thank you for your interest in ZINC, and your patience.

-- John

[[Category:ZINC]]
[[Category:Problems]]
[[Category:Repair]]