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.
write.molecules(mols, filename, together=TRUE, write.props=FALSE)A list of Java objects of class IAtomContainer
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
If TRUE then all the molecules are written to a
single SD file. If FALSE each molecule is written to an
individual file
Should keyed properties be included in the SD file output
The value of the property
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