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Phase DB Creation

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

: Input data table containing molecules in Maestro format

Output Ports

This node has no output ports

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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

Workflows

Developers

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Installation

To use this node in KNIME, install the extension Schrödinger Extensions for KNIME from the below update site following our NodePit Product and Node Installation Guide:

v5.2

A zipped version of the software site can be downloaded here.

Plugin provider: Schrödinger

Plugin version: 24.3.138.v202407300410

On NodePit since: 2023-12-06

Last update: 2024-12-18

KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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