New hartwig libraries

Hartwig libraries are ready for docking as follows

• Each library is numbered <libnum>
• Libraries live in /nfs/ex6/hartwig/build/<libnum>
• complete "usual" sdi file is in /nfs/ex6/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/ex6/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.
• Available libraries:
  • 2018-05-03: 197, 202, 204, 212, 213
  • 2018-05-05: 195, 210

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

Latest info in the "Hartwig" tab of the curation sheet, including description and size of each library:

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