schrodinger.application.glide.graph module

APIs for creating graphs for a glide docking report.

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.glide.graph.generate_histogram(data: list[float], x_label: str)

Generate a histogram with the data and label provided.

Returns:

HTML encoded string. The graph itself is an svg.

Return type:

str

schrodinger.application.glide.graph.create_torsion_graph(rotatable_atoms: list[tuple[int]], rot_bond_data: list[list[float]], y_limit: tuple[int], num_cols=3)

Generate a plot with torsion subplots for each rotatable bond.

Returns:

HTML encoded string. The graph itself is an svg.

Return type:

str

schrodinger.application.glide.graph.create_rmsd_grouped_bar_chart(median_rmsds: list[float], minimum_rmsds: list[float], stages: list[str])

Generates a Plotly Figure visualizing the median and minimum RMSD across multiple stages using a grouped bar chart.

Returns:

HTML encoded string. The graph itself is an svg.

Return type:

str

schrodinger.application.glide.graph.create_joint_heatmap(x, y, x_label, y_label, title)

Generates a Plotly Figure visualizing a joint plot. The joint plot has a 2D heatmap with histograms for each axis property.

Returns:

HTML encoded string. The graph itself is an svg.

Return type:

str