write.molecules {rcdk}

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