Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
WolframChemistry`MoleculeFingerprints`
MoleculeNearest |
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Details and Options
Examples
(1)
Basic Examples
(1)
Import 10K molecules from a SMILES file:
In[1]:=
mols=Import[PacletObject["WolframChemistry/MoleculeFingerprints"]["AssetLocation","SMILES strings for 100K molecules from ChEMBL"],{"Molecule",;;10000}];
Find the nearest molecule to a target molecule using the default fingerprint and distance metric:
In[2]:=
 | MoleculeNearest |
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Out[2]=
Find the five nearest molecules:
In[3]:=
| MoleculeNearest |
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Out[3]=
Contents cannot be rendered at this time; please try again later
Use a different fingerprint type and distance metric:
In[4]:=
| MoleculeNearest |
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| AtomPairFingerprint |
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Contents cannot be rendered at this time; please try again later
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