Simplified Molecular Input Line Entry System: Difference between revisions

Revision as of 15:17, 6 November 2022

Revision as of 19:34, 13 December 2022

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=== Atoms ===

[[Atom]]s are represented by the standard abbreviation of the [[chemical element]]s, in square brackets, such as <code>[Au]</code> for [[gold]]. Brackets may be omitted in the common case of atoms which:

# are in the "[[CHON|organic subset]]" of [[boron|B]], [[carbon|C]], [[nitrogen|N]], [[oxygen|O]], [[phosphorus|P]], [[sulfur|S]], [[fluorine|F]], [[chlorine|Cl]], [[bromine|Br]], or [[iodine|I]], and

# have no [[formal charge]], and

# 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