Computational data (Models)

Schema overview

../_images/schema.png

[Explain schema]

Model details

class viewer.models.ComputedSetSubmitter(*args, **kwargs)

Django model for holding information about the submitter of a computed set

Parameters

  • name (CharField) – The name of the computed set submitter

  • email (CharField) – The email address of the computed set submitter

  • institution (Charfield) – The institution or organizational affiliation of the compound set submitter

  • generation_date (DateField) – The date that the uploaded data was generated on

  • method (Charfield) – A name for the method that was used to produce the uploaded data

class viewer.models.ComputedSet(*args, **kwargs)

Django model holding information about computed sets - sets of 3D poses of molecules calculated computationally and uploaded by a user

Parameters

  • name (CharField) – A unique name for the computed set

  • target (ForeignKey) – Foreign key link to the relevant target

  • submitted_sdf (FileField) – File link to a stored version of the sdf file that the user uploaded

  • spec_version (FloatField) – Version number of the sdf file format specification for upload of computed sets

  • method_url (TextField) – A url linking to a write-up of the methodology used to create a computed set

  • submitter (ForeignKey) – Foreign key link to the submitter information

  • unique_name (CharField) – Auto-generated unique name for a computed set

class viewer.models.ComputedMolecule(*args, **kwargs)

Django model to hold the 3D information for a computed set molecule

Parameters

  • compound (ForeignKey) – Foreign key link to the molecule 2D information

  • sdf_info (TextField) – The 3D coordinates for the molecule in MDL (mol file) format. Taken directly from the uploaded file

  • computed_set (ForeignKey) – Foreign key link to the computed set that this molecule is a part of

  • name (CharField) – A name for the molecule

  • smiles (Charfield) – SMILES string for the molecule

  • pdb_info (FileField) – A file link to a user-uploaded apo structure for this molecule, if an existing fragalysis protein was not used (optional)

  • computed_inspirations (ManyToManyField) – Foreign key links to existing fragalysis molecules that were inspirations in the design/calculation of the molecule

class viewer.models.ScoreDescription(*args, **kwargs)

Django model to store the names and descriptions of scores that the user uploads with each computed set molecule

Parameters

  • computed_set (ForeignKey) – Foreign key link to the relevant computed set

  • name (Charfield) – A name for the score

  • description (TextField) – A description of the score, which should describe how to interpret it

class viewer.models.TextScoreValues(*args, **kwargs)

Django model to store the values of text scores that the user uploads with each computed set molecule

Parameters

  • score (ForeignKey) – Foreign key link to the relevant score name and description

  • value (TextField) – The text value for the score

  • compound (ForeignKey) – Foreign key link to the computed molecule that the score corresponds to

class viewer.models.NumericalScoreValues(*args, **kwargs)

Django model to store the values of numerical scores that the user uploads with each computed set molecule

Parameters

  • score (ForeignKey) – Foreign key link to the relevant score name and description

  • value (FloatField) – The numerical value for the score

  • compound (ForeignKey) – Foreign key link to the computed molecule that the score corresponds to

class viewer.models.CSetKeys(*args, **kwargs)

Django model for authentication when uploading computed sets - each user is given an upload key associated with their email address in the form of a uuid. This is entered on the computed set upload page to allow a user upload.

Parameters

  • user (CharField) – User email address

  • uuid (UUIDField) – Auto-generated unique uuid4 string for the user