New hartwig libraries

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)
• we hope synthesis success (successful purchase + successful synthesis) will be at least 50%, perhaps higher. Please keep track and let us know.

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