This node is currently not available in KNIME v5.3 — instead we’re showing this page for KNIME v5.2. You can use the version menu in the title bar to permanently switch your preferred version. This will also show the link to the update site.

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

Popular Predecessors

Popular Successors

No recommendations found

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

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.

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: 2024-11-20

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

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!