Data.SMILES.Atom

Documentation

data Atom

Constructors

BracketAtom Bracket

SimpleAtom AtomSymbol

Instances

Eq Atom

Methods

(==) :: Atom -> Atom -> Bool

(/=) :: Atom -> Atom -> Bool

Ord Atom

Methods

compare :: Atom -> Atom -> Ordering

(<) :: Atom -> Atom -> Bool

(<=) :: Atom -> Atom -> Bool

(>) :: Atom -> Atom -> Bool

(>=) :: Atom -> Atom -> Bool

max :: Atom -> Atom -> Atom

min :: Atom -> Atom -> Atom

Read Atom

Methods

readsPrec :: Int -> ReadS Atom

readList :: ReadS [Atom]

readPrec :: ReadPrec Atom

readListPrec :: ReadPrec [Atom]

Show Atom

Methods

showsPrec :: Int -> Atom -> ShowS

show :: Atom -> String

showList :: [Atom] -> ShowS

data AtomSymbol

Constructors

AromaticAtom Organic

AliphaticAtom Organic

OtherAtom Text

WildcardAtom

Instances

Eq AtomSymbol

Methods

(==) :: AtomSymbol -> AtomSymbol -> Bool

(/=) :: AtomSymbol -> AtomSymbol -> Bool

Ord AtomSymbol

Methods

compare :: AtomSymbol -> AtomSymbol -> Ordering

(<) :: AtomSymbol -> AtomSymbol -> Bool

(<=) :: AtomSymbol -> AtomSymbol -> Bool

(>) :: AtomSymbol -> AtomSymbol -> Bool

(>=) :: AtomSymbol -> AtomSymbol -> Bool

max :: AtomSymbol -> AtomSymbol -> AtomSymbol

min :: AtomSymbol -> AtomSymbol -> AtomSymbol

Read AtomSymbol

Methods

readsPrec :: Int -> ReadS AtomSymbol

readList :: ReadS [AtomSymbol]

readPrec :: ReadPrec AtomSymbol

readListPrec :: ReadPrec [AtomSymbol]

Show AtomSymbol

Methods

showsPrec :: Int -> AtomSymbol -> ShowS

show :: AtomSymbol -> String

showList :: [AtomSymbol] -> ShowS

data Organic

Constructors

F

Cl

Br

I

B

C

N

O

S

P

Instances

Bounded Organic

Methods

minBound :: Organic

maxBound :: Organic

Enum Organic

Methods

succ :: Organic -> Organic

pred :: Organic -> Organic

toEnum :: Int -> Organic

fromEnum :: Organic -> Int

enumFrom :: Organic -> [Organic]

enumFromThen :: Organic -> Organic -> [Organic]

enumFromTo :: Organic -> Organic -> [Organic]

enumFromThenTo :: Organic -> Organic -> Organic -> [Organic]

Eq Organic

Methods

(==) :: Organic -> Organic -> Bool

(/=) :: Organic -> Organic -> Bool

Ord Organic

Methods

compare :: Organic -> Organic -> Ordering

(<) :: Organic -> Organic -> Bool

(<=) :: Organic -> Organic -> Bool

(>) :: Organic -> Organic -> Bool

(>=) :: Organic -> Organic -> Bool

max :: Organic -> Organic -> Organic

min :: Organic -> Organic -> Organic

Read Organic

Methods

readsPrec :: Int -> ReadS Organic

readList :: ReadS [Organic]

readPrec :: ReadPrec Organic

readListPrec :: ReadPrec [Organic]

Show Organic

Methods

showsPrec :: Int -> Organic -> ShowS

show :: Organic -> String

showList :: [Organic] -> ShowS

data Bracket

Constructors

Bracket

Fields

• bracketSymbol :: AtomSymbol
• bracketIsotope :: Maybe Int
• bracketChirality :: Maybe Chirality
• bracketHCount :: Maybe Int
• bracketCharge :: Maybe Int
• bracketClass :: Maybe Int

Instances

Eq Bracket

Methods

(==) :: Bracket -> Bracket -> Bool

(/=) :: Bracket -> Bracket -> Bool

Ord Bracket

Methods

compare :: Bracket -> Bracket -> Ordering

(<) :: Bracket -> Bracket -> Bool

(<=) :: Bracket -> Bracket -> Bool

(>) :: Bracket -> Bracket -> Bool

(>=) :: Bracket -> Bracket -> Bool

max :: Bracket -> Bracket -> Bracket

min :: Bracket -> Bracket -> Bracket

Read Bracket

Methods

readsPrec :: Int -> ReadS Bracket

readList :: ReadS [Bracket]

readPrec :: ReadPrec Bracket

readListPrec :: ReadPrec [Bracket]

Show Bracket

Methods

showsPrec :: Int -> Bracket -> ShowS

show :: Bracket -> String

showList :: [Bracket] -> ShowS

data Chirality

Constructors

AntiClockwise

Clockwise

TH1

TH2

AL1

AL2

SP1

SP2

SP3

TB1

TB2

TB3

TB4

TB5

TB6

TB7

TB8

TB9

TB10

TB11

TB12

TB13

TB14

TB15

TB16

TB17

TB18

TB19

TB20

OH1

OH2

OH3

OH4

OH5

OH6

OH7

OH8

OH9

OH10

OH11

OH12

OH13

OH14

OH15

OH16

OH17

OH18

OH19

OH20

OH21

OH22

OH23

OH24

OH25

OH26

OH27

OH28

OH29

OH30

Instances

Bounded Chirality

Methods

minBound :: Chirality

maxBound :: Chirality

Enum Chirality

Methods

succ :: Chirality -> Chirality

pred :: Chirality -> Chirality

toEnum :: Int -> Chirality

fromEnum :: Chirality -> Int

enumFrom :: Chirality -> [Chirality]

enumFromThen :: Chirality -> Chirality -> [Chirality]

enumFromTo :: Chirality -> Chirality -> [Chirality]

enumFromThenTo :: Chirality -> Chirality -> Chirality -> [Chirality]

Eq Chirality

Methods

(==) :: Chirality -> Chirality -> Bool

(/=) :: Chirality -> Chirality -> Bool

Ord Chirality

Methods

compare :: Chirality -> Chirality -> Ordering

(<) :: Chirality -> Chirality -> Bool

(<=) :: Chirality -> Chirality -> Bool

(>) :: Chirality -> Chirality -> Bool

(>=) :: Chirality -> Chirality -> Bool

max :: Chirality -> Chirality -> Chirality

min :: Chirality -> Chirality -> Chirality

Read Chirality

Methods

readsPrec :: Int -> ReadS Chirality

readList :: ReadS [Chirality]

readPrec :: ReadPrec Chirality

readListPrec :: ReadPrec [Chirality]

Show Chirality

Methods

showsPrec :: Int -> Chirality -> ShowS

show :: Chirality -> String

showList :: [Chirality] -> ShowS