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]