diff --git a/environment.yaml b/environment.yaml index d7e7242..99ee1dc 100644 --- a/environment.yaml +++ b/environment.yaml @@ -17,5 +17,6 @@ dependencies: - openfe==1.11.0 - openff-interchange-base != 0.5.1 # https://github.com/openforcefield/openff-interchange/issues/1450 - pip: - - git+https://github.com/OpenFreeEnergy/openfe_analysis@main # Use conda-forge v0.5 after new openfe release updates pins on openfe-analysis - - git+https://github.com/OpenFreeEnergy/cinnabar@main # Use conda-forge v0.6.0 after new openfe release updates pins on cinnabar + - git+https://github.com/OpenFreeEnergy/openfe_analysis@v0.5.0 # Use conda-forge v0.5 after new openfe release updates pins on openfe-analysis + - git+https://github.com/OpenFreeEnergy/cinnabar@0.6.0 # Use conda-forge v0.6.0 after new openfe release updates pins on cinnabar + - git+https://github.com/OpenFreeEnergy/kartograf@v2.0.0 # Use conda-forge v2.0 after new openfe release updates pins on kartogra diff --git a/networks/konnektor_kartograf_example.ipynb b/networks/konnektor_kartograf_example.ipynb index 5f58f7f..ad914e5 100644 --- a/networks/konnektor_kartograf_example.ipynb +++ b/networks/konnektor_kartograf_example.ipynb @@ -71,7 +71,8 @@ "outputs": [], "source": [ "# Load AtomMapper and Scorer\n", - "from kartograf import KartografAtomMapper, MappingRMSDScorer\n", + "from kartograf import KartografAtomMapper\n", + "from kartograf.mapping_metrics import MappingRMSDScorer\n", "\n", "mapper = KartografAtomMapper()\n", "scorer = MappingRMSDScorer()"