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Phase DB Creation

Schrödinger extension for KNIME Workbench version 20.4.144.202011111133 by Schrödinger

Creates a Phase 3D Database and conformations from a set of Molecules.

Backend implementation

$SCHRODINGER/phase_database
An import task and revise task of phase_database are used in sequence to implement this node.

Options

Column containing structure
Select column in the data input table containing the structures
Database path
Path and database name of the destination Phase DB. (i.e., /path_to_db/db_prefix[.phdb]).
Input contains multiple conformations per molecule
Flag indicating whether or not the supplied structure file contains multiple conformations per molecule. If checked, consecutive structures with identical titles and connectivities will be treated as conformations of a single molecule. If unchecked, each structure will be treated as a separate molecule.

Input Ports

Icon
Input data table containing molecules in Maestro format

Views

Std output/error of Phase DB Creation
Std output/error of Phase DB Creation
Log output of Phase DB Creation
Log output of Phase DB Creation

Best Friends (Incoming)

Workflows

Installation

To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:

KNIME 4.2

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Developers

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