Skip to content

Test kartograf 2.0 #316

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
atravitz merged 4 commits into from
Jun 23, 2026
+5 −3
Merged

Test kartograf 2.0 #316

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
4 commits
Select commit Hold shift + click to select a range
d7b450e
Test kartograf 2.0
mikemhenry Jun 22, 2026
78fe52a
update location of MappingRMSDScorer
mikemhenry Jun 23, 2026
145c57e
Pin versions for pip installs
mikemhenry Jun 23, 2026
de6af51
cinnabun doesn't have a v in the tag
mikemhenry Jun 23, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
5 changes: 3 additions & 2 deletions environment.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
3 changes: 2 additions & 1 deletion networks/konnektor_kartograf_example.ipynb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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()"
Expand Down
Loading