Converting Molecules to Names

Converts a file of chemical structures (specified by -in option) into chemical names (-out option), in a choice of language (-language option), encodings (-encoding option) and styles (-style option).

Command Line Interface

A description of the command line interface can be obtained by executing the program with the –help argument.

prompt> mol2nam_example --help

will generate the following output:

Simple parameter list

  mol2nam
    I/O
      -in : Input filename
      -out : Output filename

    Lexichem
      -language : Language for output names.
      -style : Style of output names
      -capitalize : Capitalize output names.
      -tag : Set name as SD data with tag
      -delim : Append name to title using "delim"
      -charset : Choose charset/encoding for output names.

Code

Download code

mol2nam_example.cpp and mol2nam_example.txt interface file