Reaction Toolkit Introduction:

Potential 'glitches':

• SMILES parsing. SMILES now legally contains ">" character. You must now assume that SMI<> and ISM<> datatypes may contain quoted strings when parsing TDTs manually.

  end_of_string = strchr(smiles, '>');

  Use the functions from libdu.a (contrib/src/libdu/utils/du_quote.c)

  du_find_character(string, '>') => dt_String the_character
  du_find_dataitem(tdt, tag) => dt_String the_item
  du_unquote(string) => dt_String unquoted_string_copy

  For writing out SMILES strings, use:

  du_needs_quotes(string) => dt_Boolean needs_em
  du_possiblyquote(string) => dt_String quoted_string_copy

• Don't assume object types. If absolutely necessary, check them, but otherwise, think in terms of reactions and molecules being the same object.