Current and unimplemented SMARTS functionality

[ctk3b]

We currently do not support all of SMARTS' features. Here we're keeping track of which portions are supported.

Left column denotes current foyer support. See here for implemented SMARTS grammar.

SMARTS Atomic Primitives

	Symbol	Symbol name	Atomic propertyrequirements	Default
✔	*	wildcard	any atom	(no default)
	a	aromatic	aromatic	(no default)
✔	A	aliphatic	aliphatic	(no default)
	D<n>	degree	<n> explicit connections	exactly one
	H<n>	total-H-count	<n> attached hydrogens	exactly one1
	h<n>	implicit-H-count	<n> implicit hydrogens	at least one
	R	ring membership	in <n> SSSR rings	any ring atom
✔	r<n>	ring size	in smallest SSSR ring of size <n>	any ring atom
	v<n>	valence	total bond order <n>	exactly one
✔	X<n>	connectivity	<n> total connections	exactly one
	x<n>	ring connectivity	<n> total ring connections	at least one
	- <n>	negative charge	-<n> charge	-1 charge (-- is -2, etc)
	+<n>	positive charge	+<n> formal charge	+1 charge (++ is +2, etc)
✔	#n	atomic number	atomic number <n>	(no default)
	@	chirality	anticlockwise	anticlockwise, default class
	@@	chirality	clockwise	clockwise, default class
	@<c><n>	chirality	chiral class <c> chirality <n>	(nodefault)
	@<c><n>?	chiral or unspec	chirality <c><n> or unspecified	(no default)
	<n>	atomic mass	explicit atomic mass	unspecified mass

SMARTS Bond Primitives

	Symbol	Atomic property	requirements
	-	single bond	(aliphatic)
	/	directional	bond "up"1
	\	directional	bond "down"1
	/?	directional	bond "up or unspecified"
	?	directional	bond "down or unspecified"
	=	double	bond
	#	triple	bond
	:	aromatic	bond
	~	any bond	(wildcard)
	@	any ring	bond1

SMARTS Logical Operators

	Symbol	Expression	Meaning
✔	exclamation	!e1	not e1
✔	ampersand	e1&e2	a1 and e2 (high precedence)
✔	comma	e1,e2	e1 or e2
✔	semicolon	e1;e2	a1 and e2 (low precedence)

[mattwthompson]

Am I missing the % operator from this list?