| 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 | |