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Chemical scripts

NameFunction
Substructure search
\#{x.ChemSubstructureSearch}
Find MCS
\#{x.ChemFindMCS}
Descriptors
\#{x.ChemDescriptors}
R-Groups
\#{x.ChemGetRGroups}
Fingerprints
\#{x.ChemFingerprints}
Similarity SPE
\#{x.ChemSimilaritySPE}
SMILES to InchI
\#{x.ChemSmilesToInchi}
SMILES to Canonical
\#{x.ChemSmilesToCanonical}
Chemical map identifiers
\#{x.ChemMapIdentifiers}
Butina cluster
\#{x.ChemScripts:ButinaMoleculesClustering}
Filter by catalogs
\#{x.ChemScripts:FilterByCatalogs}
Gasteiger partial charges
\#{x.ChemScripts:GasteigerPartialCharges}
Murcko scaffolds
\#{x.ChemScripts:MurckoScaffolds}
Similarity maps using fingerprints
\#{x.ChemScripts:SimilarityMapsUsingFingerprints}
Chemical space using tSNE
\#{x.ChemScripts:ChemicalSpaceUsingtSNE}
Two component reactions
Chem:TwoComponentReaction
Chemical space using UMAP
\#{x.ChemScripts:ChemicalSpaceUsingUMAP}
USRCAT
\#{x.ChemScripts:USRCAT}
Mutate
Solubility prediction
\#{x.18b704d0-0b50-11e9-b846-1fa94a4da5d1."Predict Solubility"}
Curate

The following table gives an indicative data for the performance of certain chemical functions:

FunctionMoleculesExecution time, s
ChemSubstructureSearch1M70
ChemFindMcs100k43
ChemDescriptors (201 descriptor)1k81
ChemDescriptors (Lipinski)1M164
ChemGetRGroups1M233
ChemFingerprints (TopologicalTorsion)1M782
ChemFingerprints (MACCSKeys)1M770
ChemFingerprints (Morgan/Circular)1M737
ChemFingerprints (RDKFingerprint)1M2421
ChemFingerprints (AtomPair)1M1574
ChemSmilesToInChI1M946
ChemSmilesToInChIKey1M389
ChemSmilesToCanonical1M331