Remarks about structures in the smiles code 1) General -The configuration at asymmetric centres is not distinguished -No distinction is made between the constitution at C=C double bonds -Shown structures do not necessarily represent the main tautomers at pH = 7 -Bonds to metal atoms are always considered to be single bonds -Mixtures were either seperated (see results_remarks.txt) or deleted -Polymers and compounds with undefined structures were removed -Small sperate entities like crystal water, HCl or H2SO4 were removed 2) Specials -Nitro groups '[N+](=O)[O-]' are always written with charges -Amino groups 'CN' are never written in the protonated form, although they might be protonated in reality -Sulphuric acids 'S(=O)(=O)O[Na]' or carboxylic acids 'C(=O)O[Na]' are always written without charges but with bonding to metal ions -These metals might be part of the structure: Na K TR336 Ca TR163 Ba TR225 Zn TR238 B TR324 Sn TR139, TR183 As TR345 In TR499 Pb TR151 Te TR152 , ,