v0.0.0b3

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