write.molecules {rcdk} | R Documentation |
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)
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 |
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
The value of the property
Rajarshi Guha (rguha@indiana.edu)
load.molecules
,
set.property
,
get.property
,
remove.property