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 | |