fmcsBatch {fmcsR} | R Documentation

## FMCS Search Function

### Description

Compound search function that runs the FMCS algorithm for a query compound against a set of molecules stored in an `SDFset` container.

### Usage

    fmcsBatch(querySdf, sdfset, al = 0, au = 0, bl = 0, bu = 0,
    matching.mode = "static",timeout=60000,numParallel=1)

### Arguments

`querySdf` | Input query `SDF` object or `SDFset` object of length one.
`sdfset` | Input target `SDFset` object.
`al` | Lower bound for the number of atom mismatches.
`au` | Upper bound for the number of atom mismatches.
`bl` | Lower bound for the number of bond mismatches.
`bu` | Upper bound for the number of bond mismatches.
`matching.mode` | Three matching mode are supported, "static", "aromatic", and "ring".
`timeout` | The maximum amount of time to spend on each pair of comparisons, in milliseconds. A value of 0 indicates no timeout.
`numParallel` | The number of comparisons to run in parallel, using local cores.

### Details

This function runs the FMCS algorithm in fast computing mode. Thus, it will only return the similarity scores and size information about the source structures and their MCSs, while omitting all structural information.

### Value

Returns a `matrix` with compound IDs as row names and the following columns: Query_Size, Target_Size, MCS_Size, Tanimoto_Coefficient and Overlap_Coefficient. For details see vignette of this package.

### Author(s)

Yan Wang, Thomas Girke

### See Also

`plotMCS`, `fmcs`, `?"MCS-class"`

### Examples

    library(fmcsR)
    data(sdfsample)
    sdfset <- sdfsample
    fmcsBatch(sdfset[[1]], sdfset[1:3])
    fmcsBatch(sdfset[[1]], sdfset[1:3], au=2)
    fmcsBatch(sdfset[[1]], sdfset[1:3], bu=1)
    fmcsBatch(sdfset[[1]], sdfset[1:3], matching.mode="aromatic", au=1, bu=1)

[Package fmcsR version 1.36.0 Index]