New hartwig libraries: Difference between revisions

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* molecules are numbered H0xxx for <libnum> followed by 11 digits.
* 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
* 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.

Revision as of 02:52, 4 May 2018

Hartwig libraries are ready for docking as follows

  • Each library has a number <libnum>
  • Libraries live in /nfs/db6/hartwig/build/<libnum>
  • complete "usual" sdi file is in /nfs/db6/hartwig/build/<libnum>/sdi
  • contents and size of each directory is in /nfs/db6/hartwig/README
  • 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.