schrodinger.application.glide.docking_report module¶

class schrodinger.application.glide.docking_report.JobData(config: Config, input_settings: str, receptor: Structure, reference: Structure | None)¶

Bases: object

config: Config¶

input_settings: str¶

receptor: Structure¶

reference: Structure | None¶

__init__(config: Config, input_settings: str, receptor: Structure, reference: Structure | None) → None¶

class schrodinger.application.glide.docking_report.FunnelData(ligand: Ligand, confs: ConformerEnsemble = None, rough_pose_ens: RoughPoseEnsemble = None, refined_pose_ens: RefinedPoseEnsemble = None, minimized_pose_ens: RefinedPoseEnsemble = None, resampled_pose_ens: RefinedPoseEnsemble = None, output_poses: list[Structure] = None)¶

Bases: object

ligand: Ligand¶

confs: ConformerEnsemble = None¶

rough_pose_ens: RoughPoseEnsemble = None¶

refined_pose_ens: RefinedPoseEnsemble = None¶

minimized_pose_ens: RefinedPoseEnsemble = None¶

resampled_pose_ens: RefinedPoseEnsemble = None¶

output_poses: list[Structure] = None¶

__init__(ligand: Ligand, confs: ConformerEnsemble = None, rough_pose_ens: RoughPoseEnsemble = None, refined_pose_ens: RefinedPoseEnsemble = None, minimized_pose_ens: RefinedPoseEnsemble = None, resampled_pose_ens: RefinedPoseEnsemble = None, output_poses: list[Structure] = None) → None¶

schrodinger.application.glide.docking_report.get_pdb_string(st: Structure)¶

Write out the structure as a pdb file and then read it back in as a string. The string representation is used by 3Dmol.js to render the structure.

Returns:: Stringified PDB format of the structure
Return type:: str

schrodinger.application.glide.docking_report.get_report_template(template_name: str)¶

Find and return the template with the name under glide data files.

Returns:: Jinja2 loaded template.
Return type:: jinja2.Template

schrodinger.application.glide.docking_report.write_report(job_data: JobData, funnel_data: list[FunnelData])¶

Render a jinja2 template as a docking report with data from all stages in the docking funnel.

Parameters:

job_data – Data related to the entire docking job.
funnel_data – All funnel data for each ligand in the docking job.