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Enumerate Ionization States (Dimorphite DL)

Options

SMILES
SMILES string to protonate.
ph_min
Minimum pH to consider (default: 6.4).
ph_max
Maximum pH to consider (default: 8.4).
max_variants
Limits the number of protonation variants generated per input compound (default: 12).%%00009%%00009%%00009%%00009
precision
pKa precision factor, representing the number of standard deviations from the mean pKa to consider when determining ionization states (default: 1.0).

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Output Ports

This node has no output ports

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On NodePit since: 2026-01-14
Last update: 2026-01-14
Created with KNIME version: v5.5.2

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