Simplified Molecular Input Line Entry System: Difference between revisions

Revision as of 10:18, 21 July 2022

Revision as of 15:17, 6 November 2022

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# have the number of hydrogens attached implied by the SMILES valence model (typically their normal valence, but for N and P it is 3 or 5, and for S it is 2, 4 or 6), and

# are the normal [[isotope]]s, and

# are not [[Stereocenter|chiral centers]].

All other elements must be enclosed in brackets, and have charges and hydrogens shown explicitly. For instance, the SMILES for [[water (molecule)|water]] may be written as either <code>O</code> or <code>[OH2]</code>. Hydrogen may also be written as a separate atom; water may also be written as <code>[H]O[H]</code>.