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Learn More about
Wolfram Language
ChemistryFunctions
Guides
Wolfram Chemistry Functions
Symbols
AtomSelector3D
AtomSelector
BohrModelPlot
ChemicalFormulaQ
ChemicalReactionQ
ConstitutionalIsomersQ
DiastereomersQ
EmbeddedMoleculeQ
EmpiricalFormula
EmptyMoleculeQ
EnantiomersQ
EpimersQ
FormatMoleculesAsGraphics
HydrocarbonQ
ImportComputationalChemistryData
IonCounts
MoleculeDelete
MoleculeGridPlot3D
MoleculeGridPlot
MoleculeJoin
MoleculeManipulate3D
MoleculeManipulate
MoleculeMirrorPlot3D
MoleculePatternQ
MoleculePlotOptions
MoleculeScaffold
MoleculeSubstructureMatches
PatternReactionQ
PeriodicTablePlot
RandomMolecule
RingMoleculeQ
RingPattern
SmilesPlot
StereoisomersQ
Wolfram Chemistry Functions
M
o
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c
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S
u
b
s
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e
M
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c
h
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— find all atoms and bonds that match a pattern
M
o
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e
c
u
l
e
J
o
i
n
— join multiple molecules together
M
o
l
e
c
u
l
e
D
e
l
e
t
e
— remove parts of a molecule
M
o
l
e
c
u
l
e
S
c
a
f
f
o
l
d
— remove all substituents and get the core ring-system from a molecule
R
a
n
d
o
m
M
o
l
e
c
u
l
e
— choose a random molecule from a predefined list
R
i
n
g
P
a
t
t
e
r
n
— generate a molecule pattern for a ring
E
m
p
i
r
i
c
a
l
F
o
r
m
u
l
a
— find the empirical formula from a list of mass inputs
I
m
p
o
r
t
C
o
m
p
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t
a
t
i
o
n
a
l
C
h
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m
i
s
t
r
y
D
a
t
a
— read data from a varriety of quantum chemistry programs
R
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n
g
P
a
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t
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r
n
▪
I
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C
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t
s
▪
F
o
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m
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M
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c
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A
s
G
r
a
p
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Visualization
B
o
h
r
M
o
d
e
l
P
l
o
t
— generate a 2D diagram showing the electrons in an atom
S
m
i
l
e
s
P
l
o
t
— display a SMILES string with interactive mouseover elements
P
e
r
i
o
d
i
c
T
a
b
l
e
P
l
o
t
— show the periodic table of elements
M
o
l
e
c
u
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e
M
i
r
r
o
r
P
l
o
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3
D
— show and rotate a molecule together its mirror image
M
o
l
e
c
u
l
e
M
a
n
i
p
u
l
a
t
e
3
D
— interactively change bond lengths, bond angles, and torsion angles
M
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c
u
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G
r
i
d
P
l
o
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▪
M
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c
u
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G
r
i
d
P
l
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3
D
▪
M
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c
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P
l
o
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O
p
t
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s
Dynamic controls
A
t
o
m
S
e
l
e
c
t
o
r
— dynamically choose atom indices from a molecule plot
A
t
o
m
S
e
l
e
c
t
o
r
3
D
— choose atoms from a 3D molecule plot
M
o
l
e
c
u
l
e
M
a
n
i
p
u
l
a
t
e
— interactively draw a molecule in your notebook
Predicate Functions
R
i
n
g
M
o
l
e
c
u
l
e
Q
— test whether a molecule has rings
H
y
d
r
o
c
a
r
b
o
n
Q
— test whether a molecule has only carbon and hydrogen
E
m
b
e
d
d
e
d
M
o
l
e
c
u
l
e
Q
— test whether a molecule has specified coordinates
E
m
p
t
y
M
o
l
e
c
u
l
e
Q
— test whether a molecule has no atoms
M
o
l
e
c
u
l
e
P
a
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t
e
r
n
Q
▪
C
h
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m
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c
a
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F
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m
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Q
▪
C
h
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m
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c
a
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R
e
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t
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Q
▪
P
a
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t
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r
n
R
e
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t
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Q
Isomer Tests
C
o
n
s
t
i
t
u
t
i
o
n
a
l
I
s
o
m
e
r
s
Q
— two molecules with the same formula but different structure
S
t
e
r
e
o
i
s
o
m
e
r
s
Q
— two molecules with the same connectivity but different spatial arrangements
E
n
a
n
t
i
o
m
e
r
s
Q
— mirror-image stereoisomers
D
i
a
s
t
e
r
e
o
m
e
r
s
Q
— stereoisomers which are not enantiomers
E
p
i
m
e
r
s
Q
— stereoisomers with different configurations at one stereocenter
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