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  • FastROCS TK 0.2.2

FastROCS TK 0.2.2ΒΆ

  • Fixed a major bug that would cause very high shape tanimotos to be calculated when cached color atoms were present in the input database.
  • Added symlink from SLES to SLED to work around OEToolkit issue of not recognizing those as equivalent systems.
  • Querying the database with an empty molecule will no longer crash.
  • Added BenchmarkDatabaseTransfer.py benchmark to determine the maximum speed being achieved when transfering database chunks across the bus.