QUACPAC - Tautomer Enumeration and Analysis

Category Paths

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

  • Role-based/Computational Chemist

  • Product-based/QUACPAC

  • Solution-based/Hit to Lead

  • Task-based/Library Prep & Design

Description

QUACPAC - Tautomer Enumeration and Analysis is a tool for analyzing and enumerating tautomeric forms of small molecules.

The minimal input into this floe is a dataset of molecules in 1D (SMILES), 2D (SD, mol2) or 3D format.

The default calculation reports the number of possible reasonable tautomers of a molecule. Optionally, the flow also generates a second output with all enumerated reasonable tautomers, or the most reasonable one.

Promoted Parameters

Title in user interface (promoted name)

Outputs

Output Dataset (out): Output dataset of successful calculations

  • Required

  • Type: dataset_out

  • Default: Output for QUACPAC - Tautomer Enumeration and Analysis

Output Tautomers Dataset (out_taut): Output dataset of enumerated tautomers

  • Required

  • Type: dataset_out

  • Default: Output of Tautomers - Enumerated

Tautomer Options

Enumerate tautomers (enumerate): Whether or not to Enumerate tautomers

  • Required

  • Type: boolean

  • Default: True

  • Choices: [True, False]

Most reasonable tautomer only (reason_only): Whether or not to Enumerate the most reasonable tautomer only

  • Required

  • Type: boolean

  • Default: False

  • Choices: [True, False]

pKa Normalization (pka_norm): This parameter determines whether to apply pKa normalization. If True, the ionization state of each tautomer will be assigned to a predominate state at pH~7.4.

  • Type: boolean

  • Default: True

  • Choices: [True, False]