| 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 | |