New hartwig libraries: Difference between revisions

Revision as of 20:53, 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
195 and 210 (provisional) will be ready by end of today (Friday May 4, 2018)

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

@@ Line 11: / Line 11: @@
 * 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
+* 195 and 210 (provisional) will be ready by end of today (Friday May 4, 2018)
-* 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.