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CHANGELOG.md

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Molpher-lib Changelog

Current Version: 0.0.0b3 Previous Version: 0.0.0b2

New Features

  • the tree now has a source and target attributes which contain SMILES strings of the source and target structures

Changes

  • the ./deps/build_deps.sh script is now retired and removed
    • use the conda build environment instead (its current snapshot is always saved in environment.yml)
    • the environment can be supplied to cmake via the CONDA_PREFIX environment variable (automatically set when conda activate {env} is run)
  • because RDKit dropped Python 2 support, Python 2 conda packages will no longer be built for molpher-lib
  • simplified conda package build
  • use conda-forge as the main channel for dependencies (also necessary to specify during conda install), README changed accordingly
  • the atom types incorporated into generated structures now follow realistic distribution derived from ChEMBL
    • this affect the AddAtom, InterlayAtom and MutateAtom operators

Fixes

  • fixed issue #6 (Cryptic error raised when max_iters is specified in algorithm settings)
  • fixes issue #9 (the newest versions of dependencies should work fine now)
  • fixed a few minor issues that caused some dependencies to break when certain dependency versions were used