diff --git a/openmmdl/_version.py b/openmmdl/_version.py index 809002e2..82d076e9 100644 --- a/openmmdl/_version.py +++ b/openmmdl/_version.py @@ -1 +1 @@ -__version__ = "1.0.0+714.g9be5cdb.dirty" +__version__ = "1.0.0+723.g961795f.dirty" diff --git a/openmmdl/openmmdl_analysis/openmmdlanalysis.py b/openmmdl/openmmdl_analysis/openmmdlanalysis.py index 11815acf..13c9e71f 100644 --- a/openmmdl/openmmdl_analysis/openmmdlanalysis.py +++ b/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 ] diff --git a/openmmdl/openmmdl_analysis/rdkit_figure_generation.py b/openmmdl/openmmdl_analysis/rdkit_figure_generation.py index e7dadd4a..e8a1763f 100644 --- a/openmmdl/openmmdl_analysis/rdkit_figure_generation.py +++ b/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":