Splitting multicomponent molecules

A program that splits multicomponent molecules into their constituent parts. The program will output the molecules to stdout as SMILES if no output file is set. The program will print the number of input and output molecules to stderr.

Example

prompt> parts2mols file1.oeb.gz output.oeb.gz

If the output-file argument is omitted, the output is written to standard output.

Code

Download code

parts2mols.cpp

See also

• Connected Components Identification section

• OEDetermineComponents function

• OESubsetMol function