MLatom 3.1.1 is released

MLatom 3.1.1 is released

We have released the version 3.1.1 of MLatom with improvements in the performance and bug fixes.

Here are some notable changes of this version:

  • Now the,, and mlatom.models.methods can be directly accessed via mlatom.molecule, mlatom.molecular_database, and mlatom.methods. Previous codes related are still valid.
  • The speed of predicting with ANI methods and models is greatly improved. The slowing down problem of the prediction for these models was solved too.
  • For the interfaces with the MNDO and other programs, their output files can be saved by using the working_directory option in the Python API
  • We also updated the manual of MLatom here:

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