New hartwig libraries: Difference between revisions
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* Libraries live in /nfs/db6/hartwig/build/<libnum> | * Libraries live in /nfs/db6/hartwig/build/<libnum> | ||
* complete "usual" sdi file is in /nfs/db6/hartwig/build/<libnum>/sdi | * complete "usual" sdi file is in /nfs/db6/hartwig/build/<libnum>/sdi | ||
* | * each db2.gz file referenced by the sdi has 1-100 molecules, so they are 1/10th the size of normal ZINC x???.db.gz files. Please adjust your database splitting accordingly. | ||
* recipe for BB and reaction used to build can be decoded from /nfs/db6/hartwig/reference/<libnum>-a.dict | * recipe for BB and reaction used to build can be decoded from /nfs/db6/hartwig/reference/<libnum>-a.dict | ||
* molecules are numbered H0xxx for <libnum> followed by 11 digits. | * molecules are numbered H0xxx for <libnum> followed by 11 digits. | ||
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* 195 will be ready by 2pm | * 195 will be ready by 2pm | ||
Latest info in the "Hartwig" tab of the curation sheet. | Latest info in the "Hartwig" tab of the curation sheet, including description and size of each library is also on the Hartwig tab. | ||
https://docs.google.com/spreadsheets/d/15c3SSevkfw2SJLDlZnuh64W6BZqYNhXfBgXKEHIZONE/edit?usp=sharing | https://docs.google.com/spreadsheets/d/15c3SSevkfw2SJLDlZnuh64W6BZqYNhXfBgXKEHIZONE/edit?usp=sharing | ||
Revision as of 20:49, 4 May 2018
Hartwig libraries are ready for docking as follows
- Each library is numbered <libnum>
- Libraries live in /nfs/db6/hartwig/build/<libnum>
- complete "usual" sdi file is in /nfs/db6/hartwig/build/<libnum>/sdi
- each db2.gz file referenced by the sdi has 1-100 molecules, so they are 1/10th the size of normal ZINC x???.db.gz files. Please adjust your database splitting accordingly.
- recipe for BB and reaction used to build can be decoded from /nfs/db6/hartwig/reference/<libnum>-a.dict
- molecules are numbered H0xxx for <libnum> followed by 11 digits.
- if you show John Hartwig the line from the dict file, he knows how to buy cmpds and make it
- Each building block should be 100mg for $100 or less. Many are less.
- If you find a broken molecule or an expensive building block, please send the full compound number to me.
- right now (May 4 noon) the following libraries are ready to dock: 202, 204, 197, 212, 213
- 1:30 pm Friday
- provisional versions of these are available: 210
- 195 will be ready by 2pm
Latest info in the "Hartwig" tab of the curation sheet, including description and size of each library is also on the Hartwig tab.
https://docs.google.com/spreadsheets/d/15c3SSevkfw2SJLDlZnuh64W6BZqYNhXfBgXKEHIZONE/edit?usp=sharing
We can produce around 1 M molecules per day, which we will be doing for the next 2-3 weeks.
John