Convert Fingerprint to Bitvector

Schrödinger Nodes for Suite2018-1 version 0.0.1.7B27VcMf4_L7A58S5A8G55JS by Schrödinger

Converts a Fingerprint to a Bitvector. By choosing to omit bits using the settings below, the performance of the node will increase by only including bits/columns that are sufficiently populated. Using 0% and 100% for the omit parameters below respectively may result in bitvectors that have a very large number of bits and may have a serious (negative) effect on performance.

Backend implementation

utilities/canvasFPBinary2CSV
canvasFPBinary2CSV is used to implement this node.

Options

Omit bits that are set by less than fraction

This value controls the columns in the output to exclude columns that have the percentage of rows set less than the percentage specified. Default: 1.0%

Omit bits that are set by more than fraction

This value controls the columns in the output to exclude columns that have the percentage of rows set more than the percentage specified. Default: 99.0%

Omit bits only set in single molecule

Omit bits set in all molecules

Force Binary Representation

If binary fp has been rescaled to continuous values, force binary (0,1) representation.

Include bits that are unset in all molecules

This option may consume large amounts of disk space and will be ignored unless the input FPs have been generated with reduced precision (reduced by at least 22 bits). All omit bits options will be ignored on selecting this option.

Input Ports

The binary format for fingerprints

Output Ports

Molecule names plus the bitvectors

Views

Std output/error of Convert Fingerprint to Bitvector

Std output/error of Convert Fingerprint to Bitvector

Best Friends (Incoming)

• Canvas Fingerprint Generation (100 %) Source

Best Friends (Outgoing)

• Expand Bit Vector (60 %) Manipulator
• Convert Bitvector to FingerPrint (40 %) Source

Installation

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