hydrogen bonding tool - simplified & only using Baker-Hubbard

ur-whitelab · Jan 23, 2025 · b7a3934 · b7a3934
1 parent 928afa3
commit b7a3934
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Showing 5 changed files with 131 additions and 494 deletions.
diff --git a/mdagent/tools/base_tools/__init__.py b/mdagent/tools/base_tools/__init__.py
@@ -1,5 +1,5 @@
 from .analysis_tools.distance_tools import ContactsTool, DistanceMatrixTool
-from .analysis_tools.hydrogen_bonding_tools import HydrogenBondTool, KabschSander
+from .analysis_tools.hydrogen_bonding_tools import HydrogenBondTool
 from .analysis_tools.inertia import MomentOfInertia
 from .analysis_tools.pca_tools import PCATool
 from .analysis_tools.plot_tools import SimulationOutputFigures
@@ -69,7 +69,6 @@
     "ContactsTool",
     "DistanceMatrixTool",
     "HydrogenBondTool",
-    "KabschSander",
     "ListRegistryPaths",
     "MapPath2Name",
     "MapProteinRepresentation",

diff --git a/mdagent/tools/base_tools/analysis_tools/__init__.py b/mdagent/tools/base_tools/analysis_tools/__init__.py
@@ -1,5 +1,5 @@
 from .distance_tools import ContactsTool, DistanceMatrixTool
-from .hydrogen_bonding_tools import HydrogenBondTool, KabschSander
+from .hydrogen_bonding_tools import HydrogenBondTool
 from .inertia import MomentOfInertia
 from .pca_tools import PCATool
 from .plot_tools import SimulationOutputFigures
@@ -16,7 +16,6 @@
     "ContactsTool",
     "DistanceMatrixTool",
     "HydrogenBondTool",
-    "KabschSander",
     "MomentOfInertia",
     "PCATool",
     "PPIDistance",