combine_sdf: Combine SDF files

In awqx/qsarr: Useful Functions for Building a QSAR in R

Description

combine_sdf combines a directory of SDFs into a single SDF. For each molecule in the single SDF, the molecule name is the filename. Optionally, molecule names can be removed with rm_name = T. If the directory is empty, the function returns a 0. The function will message if a directory is processed. This can be suppressed with quiet = T.

Usage

combine_sdf(mol_dir, quiet = F, rm_name = F)

Arguments

mol_dir	The directory containing the SDFs to combine.
quiet	Whether or not the function will message when a directory is processed. The default is quiet = FALSE.
rm_name	Whether or not to remove the filename. The default is rm_name = FALSE.

Value

An SDF as a data frame with one column.

awqx/qsarr documentation built on Oct. 2, 2021, 7:05 a.m.