Adding dnascan module - Issue #1634 - and code simplification

CHANGELOG.md

@@ -1,5 +1,6 @@
 # Changelog
 
+- 2026-08-01: Added `dnascan` module for mutagenesis scanning of DNA base pairs - Issue #1634
 - 2026-07-31: Fixed D-amino acid detection - Issue #1636
 - 2026-07-31: Fixed topocg issue removing ligands - Issue #1638
 - 2026-07-27: Added `rnascan` module for mutagenesis scanning of RNA bases (mutating interface nucleotides to A, C, G, U) - Issue #1631

docs/titles.yaml

@@ -29,6 +29,7 @@ modules:
   seletop: "Selection of top models module"
   seletopclusts: "Selection of top clusters module"
   alascan: "Alanine Scanning module"
+  dnascan: "DNA Scanning module"
   rnascan: "RNA Scanning module"
   ilrmsdmatrix: "Interface Ligand RMSD Matrix calculation module"
   exit: "Exit module"

examples/analysis/dnascan-test.cfg

@@ -0,0 +1,33 @@
+# ====================================================================
+#           DNA base-pair scan with HADDOCK3
+#
+#  This example workflow performs a DNA base-pair scan of all DNA
+#  nucleotides at the interface. As DNA is double stranded, each
+#  mutation is performed as a Watson-Crick double mutation: the
+#  selected interface nucleotide and its base-pairing partner are
+#  mutated together to preserve a valid base pair (e.g. A:T -> G:C).
+# ====================================================================
+
+# General parameters
+run_dir = "run1-dna-scan"
+ncores = 10
+
+# Input
+molecules = ["data/protdna_complex_1.pdb"]
+
+# Workflow definition
+# ====================================================================
+[topoaa]
+autohis = true
+
+[emscoring]
+
+[dnascan]
+# Output the PDB file containing tested mutations
+output_mutants = true
+# Generate a plot of the energetics
+plot = true
+# Do not split the plots for each energetical component
+splitplot = false
+# Manually define the interaction cutoff used to detect the interface
+int_cutoff = 3.9

integration_tests/test_alascan.py

@@ -9,7 +9,7 @@
     DEFAULT_CONFIG as DEFAULT_ALASCAN_CONFIG,
     HaddockModule as AlascanModule,
 )
-from haddock.modules.analysis.alascan.scan import RES_CODES
+from haddock.modules.analysis.alascan.alascan import RES_CODES
 from haddock.libs.libio import read_from_yaml
 from haddock.libs.libontology import PDBFile
 from . import GOLDEN_DATA