extractDrugExtendedComplete: Calculate the Extended Molecular Fingerprints (in Complete...

Description Usage Arguments Details Value Author(s) See Also Examples

View source: R/372-extractDrugExtended.R

Description

Calculate the Extended Molecular Fingerprints (in Complete Format)

Usage

1
2
extractDrugExtendedComplete(molecules, depth = 6, size = 1024,
  silent = TRUE)

Arguments

molecules

Parsed molucule object.

depth

The search depth. Default is 6.

size

The length of the fingerprint bit string. Default is 1024.

silent

Logical. Whether the calculating process should be shown or not, default is TRUE.

Details

Calculate the extended molecular fingerprints. Considers paths of a given length, similar to the standard type, but takes rings and atomic properties into account into account. This is hashed fingerprints, with a default length of 1024.

Value

An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.

Author(s)

Nan Xiao <https://nanx.me>

See Also

extractDrugExtended

Examples

1
2
3
4
5
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

mol = readMolFromSmi(smi, type = 'mol')
fp  = extractDrugExtendedComplete(mol)
dim(fp)

Rcpi documentation built on May 20, 2017, 10:25 p.m.

Search within the Rcpi package
Search all R packages, documentation and source code

Questions? Problems? Suggestions? Tweet to @rdrrHQ or email at ian@mutexlabs.com.

Please suggest features or report bugs in the GitHub issue tracker.

All documentation is copyright its authors; we didn't write any of that.