IconLigPrep (deprecated)0 ×

Schrödinger Nodes for Suite2018-1 version 0.0.1.7B27VcMf4_L7A58S5A8G55JS by Schrödinger

LigPrep generates high quality, all-atom 3D structures for large numbers of drug-like molecules, starting with 1D, 2D or 3D structures in SMILES, SD, Mol2 or Maestro format. The simplest use of LigPrep produces a single, low-energy, 3D structure with correct chiralities for each successfully processed input structure. LigPrep can also produce a number of structures from each input structure with various ionization states, tautomers, stereochemistries, and ring conformations.

For additional documentation on the available options see the Ligprep documentation.

Backend implementation

$SCHRODINGER/ligprep

Options

Column containing input
Choose the input column for LigPrep
Force field
Available force fields: MMFFs, OPLS_2005 (default)
Output Column Structure
Choose the output columns:

Input plus Output - The input columns are included in the output.

Output replaces Input - The output columns are the same as the input, with the output structures replacing the input column selected

Output only - Only Output structures

Allow implicit conversion
If selected, the node will accept Mol2 as input type and converts it into Maestro implicitly. By default this is OFF.
Group output
Ligprep generates a molecule (or list of molecules) for each input molecule. Since each Maestro/SD/Mol2 type cell can either hold one or more structures, this option determines whether output from one row is grouped. If the Group output is not selected, and the output columns have input columns, then the matching input row data is duplicated for each output molecule.
Output Type
Molecule type of the the output. Choose between Maestro and Sd
Parameter flow variables
Any valid option for this node can be specified through flow variables. Only String variables are accepted.
Usage:
Flow variable prefix keyword: LigPrep
Note: To specify an option as flow variable, the flow variable name should be like:
keyword-option_name for single-dash option
keyword--option_name for double-dash option

To add a new option with value, specify the option_name and the corresponding value through flow variable.

To add a new option without value, specify the option_name and the value as _on_ through flow variable.

To override an existing option's value in the command line, just specify the option_name and the new value through the flow variable.

To remove an existing option from command line, just specify the option_name and the value as _off_ through the flow variable.

Note: This node adds a new flow variable 'backend' so that downstream node can access the backend used by this node.

Input Ports

Input data table containing molecules in Maestro, SMILES, Mol2 or SD format

Output Ports

Molecules in Maestro, SD or Mol2 format
Structures that did not pass a particular stage of the process

Views

Log output of LigPrep
Log output of LigPrep

Best Friends (Incoming)

Best Friends (Outgoing)

Update Site

To use this node in KNIME, install Schrödinger Nodes for Suite2018-1 from the following update site:

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