Esempio n. 1
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 public void write(Molecule newMolecule, String filename) {
   InputFileFormat.writeStringToDisk(this.toString(newMolecule), filename);
 }
Esempio n. 2
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 /**
  * Writes out the GJF file to disk. Metadata not reproduced. Charge and multiplicity assumed to be
  * 1.
  */
 public void write(String filename) {
   InputFileFormat.writeStringToDisk(this.toString(), filename);
 }