ZINC12:Notes on ZINC repair: Difference between revisions
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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. | ||
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[[Category: | [[Category:ZINC12]] | ||
[[Category: | [[Category:Curator]] | ||
Latest revision as of 23:15, 4 January 2019
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%".
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.
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