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ChEMBL Data Deposition Guide
  • Introduction
  • Overview
    • Source Identifier
    • Depositor-Defined Identifiers
      • AIDX
      • RIDX
      • CIDX
    • File types and names
  • File structure
    • File hierarchy
    • Simplified input data schema
    • Deposition file list
    • Field names and data types - basic submission
      • The CONTACT field
      • ACTION_TYPE valid names
      • TARGET_TYPE list
      • Adding context using the ACTIVITY_PROPERTIES file
    • The ASSAY_DESCRIPTION field
  • Complex results sets
    • Linking files through depositor defined IDs
    • Linking multiple result types using TEOID
    • Supplementary data in the ACTIVITY_SUPP file
    • Flexible SAMID mapping
    • Field names and data types - more complex data types
  • Example dataset
  • Common data issues
  • Advanced features and documentation
  • Depositing activities against other depositors entities
  • Creating a COMPOUND_CTAB file from a file containing SMILES strings
  • FAQs
  • Glossary
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  • Compound normalisation
  • Embargoing

Advanced features and documentation

These are necessary reading for the majority of contributors. The documentation explains more complex results sets and options for the handling, normalisation and release of the data.

Compound normalisation

A compound normalisation procedure is run separately from loading processes, and includes an assessment of the quality of the drawn structures.

Standard values are rounded to three significant figures, or 2 decimal places for values > 10.

Embargoing

Embargoing is managed by administrators. If a data embargo is required this should be discussed in advance with the ChEMBL administrators.

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Last updated 2 years ago