Apply Simple Reaction

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Generative/Reaction Enumeration

  • Deprecated

Description

Transform the provided reagents with an input SMIRKS transformation

Titles of required parameters (promoted names)

  • Check Valences (checkvalences) type: string: How to handle valence issues for the generated analogs
    Default: reject
    Choices: reject, allow, fix
  • Molecule ID (molid) type: Field Type: String: Name of the string field containing the molecule id
  • Smiles Field (molsmi) type: Field Type: String: Name of the string field containing SMILES for the structures to be classified
  • Reagent A (reag) type: data_source: The dataset(s) to read reagent components from
  • Molecule Id (molid) type: Field Type: String: Name of the string field containing the molecule ids
  • Molecule SMILES (molsmi) type: Field Type: String: Name of the string field containing SMILES for the structures to be classified
  • Reagent A (reagA) type: data_source: The dataset(s) to read reagent components from
  • Reaction SMIRKS (xform) type: string: SMIRKS for the desired reaction transformation
  • Reaction Components (xformtype) type: string: Defines the type of reaction for validating inputs
    Default: auto
    Choices: auto, A>>A’, A+B>>C
  • Check Valences (checkvalences) type: string: How to handle valence issues for the generated analogs
    Default: reject
    Choices: reject, allow, fix
  • Molecule ID (molid) type: Field Type: String: Name of the string field containing the molecule id
  • Smiles Field (molsmi) type: Field Type: String: Name of the string field containing SMILES for the structures to be classified
  • Output Dataset (data_out) type: dataset_out: Output dataset containing retrieved reagents
    Default: Reaction_reagents

Optional parameters (promoted names)

  • Strict Valences (strictvalences) type: boolean: If Check Valences is active, any valence issues found after the transformation is applied terminates further application
    Default: True
  • Verbosity (verbosity) type: string: Sets the output logging verbosity
    Default: warning
    Choices: info, warning, error, debug, ddebug
  • Reagent B (reagB) type: data_source: The dataset(s) to read reagent components from
  • Verbosity (verbosity) type: string: Sets the output logging verbosity
    Default: warning
    Choices: info, warning, error, debug, ddebug
  • Reagent B (reag) type: data_source: The dataset(s) to read reagent components from
  • Strict Valences (strictvalences) type: boolean: If Check Valences is active, any valence issues found after the transformation is applied terminates further application
    Default: True
  • Verbosity (verbosity) type: string: Sets the output logging verbosity
    Default: warning
    Choices: info, warning, error, debug, ddebug