write.molecules: Write molecules to disk.

In rcdk: Interface to the 'CDK' Libraries

Write molecules to disk.

Description

This function writes one or more molecules to an SD file on disk, which can be of the single- or multi-molecule variety. In addition, if the molecule has keyed properties, they can also be written out as SD tags.

Usage

write.molecules(mols, filename, together = TRUE, write.props = FALSE)

Arguments

mols	A 'list' of 'jobjRef' objects representing 'IAtomContainer' objects
filename	The name of the SD file to write. Note that if 'together' is 'FALSE' then this argument is taken as a prefix for the name of the individual files
together	If 'TRUE' then all the molecules are written to a single SD file. If 'FALSE' each molecule is written to an individual file
write.props	If 'TRUE', keyed properties are included in the SD file output

Details

In case individual SD files are desired the together argument can be set ot FALSE. In this case, the value of filename is used as a prefix, to which a numeric identifier and the suffix of ".sdf" is appended.

Author(s)

Rajarshi Guha ([e-mail])

See Also

load.molecules, parse.smiles, iload.molecules

rcdk documentation built on July 9, 2023, 7:27 p.m.