Plotting

Functions to generate standard HIPPO plots

Parameters:

  • fig –

  • in_plot – (Default value = True)

  • position – (Default value = ‘top right’)

Add the HIPPO logo to a punchcard figure

hippo.plotting.hippo_graph(func)[source]

HIPPO graph decorator

hippo.plotting.plot_building_blocks(animal, subtitle=None, color='name_is_smiles')[source]
Parameters:

  • animal –

  • subtitle – (Default value = None)

  • color – (Default value = ‘name_is_smiles’)

hippo.plotting.plot_compound_availability(animal, compounds=None, title=None, subtitle=None)[source]
Parameters:

  • animal –

  • compounds – (Default value = None)

  • title – (Default value = None)

  • subtitle – (Default value = None)

hippo.plotting.plot_compound_availability_venn(animal, compounds)[source]
Parameters:

  • animal –

  • compounds – (Default value = None)

  • title – (Default value = None)

  • subtitle – (Default value = None)

hippo.plotting.plot_compound_price(animal, compounds=None, min_amount=1, subtitle=None, title=None, style='histogram', **kwargs)[source]
Parameters:

  • animal –

  • compounds – (Default value = None)

  • min_amount – (Default value = 1)

  • subtitle – (Default value = None)

  • title – (Default value = None)

  • style – (Default value = ‘histogram’)

  • **kwargs –

hippo.plotting.plot_compound_property(animal, prop, compounds=None, style='bar', null=None, hover_data=None, custom_data=None)[source]

Get an arbitrary property from all the compounds in animal.compounds

If one property, plot a 1D histogram If 2D plot a bar/scatter

Parameters:

  • animal –

  • prop –

  • compounds – (Default value = None)

  • style – (Default value = ‘bar’)

  • null – (Default value = None)

hippo.plotting.plot_compound_tsnee(animal: HIPPO | None = None, compounds: CompoundSet | None = None, df: pd.DataFrame | None = None, title: str | None = None, subtitle: str | None = None, legend: bool = False, symbol: str = 'type', sort_by: str = 'type', color: str = 'cluster', cluster_by: str = 'scaffolds', **kwargs) → plotly.graph_objects.Figure[source]

Plot a compound tanimoto similarity plot with principal components determined by pattern binary fingerprint similarity.

Parameters:

  • compounds – compounds to plot

  • df – optional pre-computed DataFrame

  • title – plot title

  • subtitle – plot subtitle

  • legend – show the plot legend

  • symbol – property used to determine symbol

  • sort_by – property used to sort dataframe

  • color – property used to determine marker color

Returns:

plotly.graph_objects.Figure

hippo.plotting.plot_interaction_histogram(animal, poses, feature_metadata, subtitle=None)[source]
Parameters:

  • animal –

  • poses –

  • feature_metadata –

  • subtitle – (Default value = None)

hippo.plotting.plot_interaction_punchcard(animal, poses=None, subtitle=None, opacity=1.0, group: str = 'pose_name', ignore_chains=False)[source]
Parameters:

  • animal –

  • poses – (Default value = None)

  • subtitle – (Default value = None)

  • opacity – (Default value = 1.0)

  • group – (Default value = ‘pose_name’)

  • ignore_chains – (Default value = False)

hippo.plotting.plot_interaction_punchcard_by_tags(animal, tags: dict[str, str] | list[str], permitted_residues: dict[str, list[int]] | None = None, yaxis_title: str = 'Tag', subtitle=None, opacity=0.7, group='type', marginal_histogram_x: bool = True, sizeref=0.08, counts: bool = True, ignore_chains=True, backbone_only: bool = False, sidechain_only: bool = False, return_plot_data: bool = False)[source]
Parameters:

  • animal –

  • poses – (Default value = None)

  • subtitle – (Default value = None)

  • opacity – (Default value = 1.0)

  • group – (Default value = ‘pose_name’)

  • ignore_chains – (Default value = False)

  • permitted_residues – dictionary mapping with keys matching tags mapping to list of IDs for residues to include for each tag

hippo.plotting.plot_numbers(animal, subtitle=None)[source]

  • y-axis: numbers

  • x-categories

    • hits

    • hit poses

    • scaffolds

    • scaffold poses

    • elabs

    • elab poses

    • BBs (total)

    • BBs (in enamine)

Parameters:

  • animal –

  • subtitle – (Default value = None)

hippo.plotting.plot_pose_interactions(animal: HIPPO, pose: Pose) → plotly.graph_objects.Figure[source]

3d figure showing the interactions between a Pose and the protein. In a Jupyter notebook this figure may be unusable, instead write it as a HTML file and open it in your browser:

import molparse as mp
fig = animal.plot_pose_interactions(pose)
mp.write(f'{pose}_interactions.html', fig)
Parameters:

pose – the Pose whose interactions are to be rendered

hippo.plotting.plot_pose_property(animal, prop, poses=None, style='scatter', title=None, null=None, color=None, log_y=False, subtitle=None, data_only=False, custom_data=None, **kwargs)[source]

Get an arbitrary property from all the poses in animal.poses

If one property, plot a 1D histogram If 2D plot a scatter plot

Parameters:

  • animal –

  • prop –

  • poses – (Default value = None)

  • style – (Default value = ‘scatter’)

  • title – (Default value = None)

  • null – (Default value = None)

  • color – (Default value = None)

  • log_y – (Default value = False)

  • subtitle – (Default value = None)

  • data_only – (Default value = False)

  • **kwargs –

hippo.plotting.plot_reactant_amounts(animal, subtitle=None, color='has_price_picker', named_only=False, most_common=None)[source]
Parameters:

  • animal –

  • subtitle – (Default value = None)

  • color – (Default value = ‘has_price_picker’)

  • named_only – (Default value = False)

  • most_common – (Default value = None)

hippo.plotting.plot_reactant_price(animal, subtitle=None, amount=20)[source]
Parameters:

  • animal –

  • subtitle – (Default value = None)

  • amount – (Default value = 20)

hippo.plotting.plot_reactants_2d(animal, subtitle=None, amount=20)[source]
Parameters:

  • animal –

  • subtitle – (Default value = None)

  • amount – (Default value = 20)

hippo.plotting.plot_reaction_funnel(animal, title=None, subtitle=None)[source]
Parameters:

  • animal –

  • title – (Default value = None)

  • subtitle – (Default value = None)

hippo.plotting.plot_residue_interactions(animal, residue_number, poses: str | None = None, subtitle: str | None = None, chain: str | None = None, target: int = 1)[source]
Parameters:

  • animal –

  • poses –

  • residue_number –

  • subtitle – (Default value = None)

  • chain – (Default value = None)

hippo.plotting.plot_synthetic_routes(animal, subtitle=None, cset='elabs', color='num_reactants')[source]
Parameters:

  • animal –

  • subtitle – (Default value = None)

  • cset – (Default value = ‘elabs’)

  • color – (Default value = ‘num_reactants’)

hippo.plotting.plot_tag_statistics(animal, color='type', subtitle=None, log_y=False, show_compounds=True, show_poses=True, compounds=None, poses=None, title: str | None = None, skip: list[str] | None = None)[source]
Parameters:

  • animal –

  • color – (Default value = ‘type’)

  • subtitle – (Default value = None)

  • log_y – (Default value = False)

  • compounds – (Default value = True)

  • poses – (Default value = True)