fixed colors for hbind

openmmdl/_version.py

@@ -1 +1 @@
-__version__ = "1.0.0+714.g9be5cdb.dirty"
+__version__ = "1.0.0+723.g961795f.dirty"

openmmdl/openmmdl_analysis/openmmdlanalysis.py

@@ -603,13 +603,13 @@ def main():
                 update_dict(
                     hbond_donor_dict,
                     hbond_acceptor_dict,
+                    ni_dict,
+                    pi_dict,
                     hydrophobic_dict,
                     hbond_both_dict,
                     waterbridge_dict,
                     pistacking_dict,
                     halogen_dict,
-                    ni_dict,
-                    pi_dict,
                     pication_dict,
                     metal_dict,
                 )
@@ -620,12 +620,12 @@ def main():
                     for x in highlighted_hbond_donor
                     + highlighted_hbond_acceptor
                     + highlighted_hbond_both
+                    + highlighted_ni
+                    + highlighted_pi
                     + highlighted_hydrophobic
                     + highlighted_waterbridge
                     + highlighted_pistacking
                     + highlighted_halogen
-                    + highlighted_ni
-                    + highlighted_pi
                     + highlighted_pication
                     + highlighted_metal
                 ]

openmmdl/openmmdl_analysis/rdkit_figure_generation.py

@@ -377,12 +377,26 @@ def create_and_merge_images(
     for i, data in enumerate(filtered_split_data):
         y = data_points[i]
         label = data.split()[-1]
-        if label == "saltbridge":
-            type = data.split()[-2]
+        type = data.split()[-2]
         if label == "hydrophobic":
             (line,) = ax.plot(x, y, label=data, color=(0.8, 1, 0), linewidth=5.0)
         elif label == "hbond":
-            (line,) = ax.plot(x, y, label=data, color=(1.0, 0.6, 0.6), linewidth=5.0)
+            if type == "Acceptor":
+                (line,) = ax.plot(
+                    x, y, label=data, color=(1.0, 0.6, 0.6), linewidth=5.0
+                )
+            elif type == "Donor":
+                (line,) = ax.plot(
+                    x, y, label=data, color=(0.3, 0.5, 1.0), linewidth=5.0
+                )
+        elif label == "halogen":
+            (line,) = ax.plot(x, y, label=data, color=(1.0, 0.0, 0.9), linewidth=5.0)
+        elif label == "pistacking":
+            (line,) = ax.plot(x, y, label=data, color=(0.0, 0.0, 1.0), linewidth=5.0)
+        elif label == "pication":
+            (line,) = ax.plot(x, y, label=data, color=(0.0, 0.0, 1.0), linewidth=5.0)
+        elif label == "waterbridge":
+            (line,) = ax.plot(x, y, label=data, color=(0.0, 1.0, 0.9), linewidth=5.0)
         elif label == "metal":
             (line,) = ax.plot(x, y, label=data, color=(1.0, 0.6, 0.0), linewidth=5.0)
         elif label == "saltbridge":