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