extract_structure: Extract SMILES from the sdf file generated by...

In QizhiSu/mspcompiler: Compile Mass Spectral Libraries from Various Sources

Extract SMILES from the sdf file generated by combine_mol2sdf

Description

extract_structure offers a way to retrieve SMILES from the sdf file.

Usage

extract_structure(input, output)

Arguments

input	The sdf file generated by combine_mol2sdf, e.g., "/home/exported.sdf".
output	The location where the structure information will be stored and its name, e.g., "/home/exported.txt".

Details

The function is a wrapper of the convertFormatFile function from the ChemmineOB package. As InChI and InChIKey are not supported in Windows- based systems, this function will automatically determine which type of operating system you are working with. Only name and SMILES will be retrieved if you work with Windows, while InChI and InChIKey will be exported as well in Linux-based or Mac OS systems.

Value

A data.frame and creates a *.txt file.

QizhiSu/mspcompiler documentation built on May 7, 2024, 4:25 a.m.