extractDrugEstate {Rcpi} | R Documentation

## Calculate the E-State Molecular Fingerprints (in Compact Format)

### Description

Calculate the E-State Molecular Fingerprints (in Compact Format)

### Usage

    extractDrugEstate(molecules, silent = TRUE)

### Arguments

`molecules` | Parsed molucule object.
`silent` | Logical. Whether the calculating process should be shown or not, default is `TRUE`.

### Details

79 bit fingerprints corresponding to the E-State atom types described by Hall and Kier.

### Value

A list, each component represents one of the molecules, each element in the component represents the index of which element in the fingerprint is 1. Each component's name is the length of the fingerprints.

### Author(s)

Nan Xiao <https://nanx.me>

### See Also

extractDrugEstateComplete

### Examples

    smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

    mol = readMolFromSmi(smi, type = 'mol')
    fp  = extractDrugEstate(mol)
    head(fp)

[Package Rcpi version 1.24.0 Index]