rcdk (version 3.0.4)

write.molecules: 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 Java objects of class IAtomContainer

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

Should keyed properties be included in the SD file output

Value

• The value of the property

Details

This function can be used to write a single SD file containing multiple molecules. 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. In case, a single molecule is to be written to disk, simply specify the filename and use the default value of together

See Also

load.molecules, set.property, get.property, remove.property