Merge pull request #49 from bjornwallner/NA

Fix bugs in handling nucleic acids
bjornwallner · Aug 27, 2024 · 45878a8 · 45878a8
2 parents aef227f + 622824f
commit 45878a8
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git a/src/DockQ/operations.pyx b/src/DockQ/operations.pyx
@@ -27,9 +27,9 @@ def residue_distances(float [:,:] atom_coordinates1, float [:,:] atom_coordinate
                     this_d = (atom_coordinates1[x][0] - atom_coordinates2[y][0])**2 + (atom_coordinates1[x][1] - atom_coordinates2[y][1])**2 + (atom_coordinates1[x][2] - atom_coordinates2[y][2])**2
                     if this_d < min_d:
                         min_d = this_d
-                        if min_d > 400.0:
+                        if min_d > 1000.0:
                             break
-                if min_d > 400.0:
+                if min_d > 1000.0:
                     break
             res_distances[i, j] = min_d
             cum_j_atoms = cum_j_atoms + j_atoms

diff --git a/src/DockQ/parsers.py b/src/DockQ/parsers.py
@@ -208,7 +208,7 @@ def _build_structure(self, structure_id, chains, parse_hetatms):
                     resname1 = (
                         seq1(current_resname, custom_map=custom_map)
                         if len(current_resname) == 3
-                        else current_resname[:-1]
+                        else current_resname[-1]
                         if (len(current_resname) == 2)
                         else current_resname
                     )
@@ -432,7 +432,7 @@ def _parse_coordinates(self, coords_trailer, chains=[], parse_hetatms=False):
                             resname1 = (
                                 seq1(current_resname, custom_map=custom_map)
                                 if len(current_resname) == 3
-                                else current_resname[:-1]
+                                else current_resname[-1]
                                 if (len(current_resname) == 2)
                                 else current_resname
                             )
@@ -453,7 +453,7 @@ def _parse_coordinates(self, coords_trailer, chains=[], parse_hetatms=False):
                             resname1 = (
                                 seq1(current_resname, custom_map=custom_map)
                                 if len(current_resname) == 3
-                                else current_resname[:-1]
+                                else current_resname[-1]
                                 if (len(current_resname) == 2)
                                 else current_resname
                             )