pubchemFPencoding: Enncoding of PubChem Fingerprints

In ChemmineR: Cheminformatics Toolkit for R

Description

Data frame with bit positions and substructure specifications.

Usage

data(pubchemFPencoding)

Format

The format is a data frame with 881 rows and 2 columns.

Source

From: ftp://ftp.ncbi.nih.gov/pubchem/specifications/pubchem_fingerprints.txt

References

See: ftp://ftp.ncbi.nih.gov/pubchem/specifications/pubchem_fingerprints.txt

Examples

data(pubchemFPencoding)
pubchemFPencoding[1:4,]

Example output

  Bit_Position Bit_Substructure
1            0           >=_4_H
2            1           >=_8_H
3            2          >=_16_H
4            3          >=_32_H

ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.