Recognize Molecules from Images

Search external databases for information on a Molecule object obtained from an image

Use

MoleculeRecognize

to convert an image of a molecule into a symbolic

Molecule

object:

In[1]:=

mol=MoleculeRecognize



Out[1]=

Molecule

Formula:

Atoms:

Bonds:



Find the name of the molecule:

In[2]:=

MoleculeName[mol]

Out[2]=

4-pyridinecarbohydrazide

Use

MoleculeValue

to find this molecule in external databases:

In[3]:=

MoleculeValue[mol,{"PubChemCompoundID","CASRegistryNumber","WikidataID","ChemSpiderID"}]

Out[3]=



PubChem compound

3767

,

CAS

54-85-3

,

Wikidata

isoniazid

,

ChemSpider

3635



Finding additional information with the

"PubChem"

service connection:

In[4]:=

ServiceExecute["PubChem","CompoundDescription",{"Molecule"mol}]

Out[4]=

Find even more information using

WikidataData

In[5]:=

WikidataData[First[mol["WikidataID"]],"Dataset"]

Out[5]=

Label

{isoniazid}

Description

{antibiotic for treatment of tuberculosis}

AlternativeLabels

{

…

}

Wikidata

instance of



Wikidata

chemical compound

Wikidata

type of chemical entity



Wikidata

chemical structure

URL

http://commons.wikimedia.org/wiki/Special:FilePath/Isoniazid%20skeletal.svg



Wikidata

CAS Registry Number



CAS

54-85-3



Wikidata

EC number



Wikidata EC number

200-214-6



Wikidata

canonical SMILES

{C1=CN=CC=C1C(=O)NN}

Wikidata

InChI



InChI

InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)



Wikidata

ATC code



ATC

J04AC01



Wikidata

chemical formula

{C₆H₇N₃O}

Wikidata

InChIKey



InChIKey

QRXWMOHMRWLFEY-UHFFFAOYSA-N



Wikidata

Commons category

{Isoniazid}

Wikidata

subclass of

{

…

}

Wikidata

has use



Wikidata

medication



Wikidata

ChEMBL ID



ChEMBL



Wikidata

PDB structure ID



PDB structure

PDB structure

PDB structure

PDB structure

PDB structure

PDB structure

PDB structure



Wikidata

Freebase ID



Wikidata Freebase ID

/m/02v363



Wikidata

MeSH descriptor ID



MeSH descriptor

D007538



Wikidata

has part(s)



Wikidata

nitrogen

Wikidata

carbon



rows 1–20 of

Generate 3D coordinates from an image of a molecule and plot them together:

In[6]:=

Grid#,MoleculePlot3DMoleculeRecognize[#],

...

&/@

images



Out[6]=

Publisher Information

Contributed by: Wolfram Staff

Wolfram Language Example Repository

Recognize Molecules from Images

See Also

Publisher Information

Recognize Molecules from Images

See Also

Related Symbols

Publisher Information