Release Notes v1.25
This file contains the release notes for THINK
v1.25 and THINK SERVER v1.25.
THINK v1.25
Site Searching Improvements
A number of changes have been combined which increase the hit rate and often reduce
the search times.
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When the refinement of the ligand within the active site appears to convergence, the
refinement is restarted up to 3 times without progress or until the rate of convergence
appears to be is insufficient to reduce the score to below the threshold for the
maximum number of cycles is reached (default NCYCMX=1000).
-
Hydrogen atoms are now by default ignored in the scoring function and when determining
intra and inter molecular contacts.
-
Only the best scoring 100 conformations for each molecule are now refined. User
can change the maximum number of conformations which are refined by changing the new
common variable ICFSMX.
Bug fixes
The Windows version of THINK v1.24 wrote incorrect SMILES for some molecules with multiple rings. This was due
to a compiler error for which a workaround has been included in THINK v1.25.
Release Notes for THINK v1.24
Server v1.25
Bug fixes
Under Linux, updates to the queue is now flushed to disk to ensure that they are
available to clients.
Release Notes for v1.24