Konnektor integration

docs/environment.yaml

@@ -6,6 +6,7 @@ dependencies:
 - autodoc-pydantic <2.0
 - gitpython
 - kartograf >=1.0.0
+- konnektor >=0.2.0
 - libsass
 - lomap2 >=3.0.0
 - myst-parser

environment.yml

@@ -7,6 +7,7 @@ dependencies:
   - coverage
   - duecredit<0.10
   - kartograf>=1.0.0
+  - konnektor~=0.2.0
   - lomap2>=3.2.1
   - networkx
   - numpy<2.0.0

news/konnektor_changes.rst

@@ -0,0 +1,25 @@
+**Added:**
+
+* Added optional ``n_processes`` (number of parallel processes to use when generating the network) arguments for network planners.
+* Added optional ``progress`` (whether to show progress bar) for ``openfe.setup.ligand_network_planning.generate_radial_network`` (default=``False``, such that there is no default behavior change).
+
+**Changed:**
+
+* `konnektor <https://konnektor.openfree.energy/en/latest/>_` is now used as the backend for all network generation.
+* ``openfe.setup.ligand_network_planning.generate_maximal_network`` now returns the *best* mapping for each edge, rather than *all possible* mappings for each edge. If multiple mappers are passed but no scorer, the first mapper passed will be used, and a warning will be raised.
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>