20 results
- Go to itemFind the most similar compounds to a sketched molecule in a database. Screen the same database against several query structures. …1
- Go to itemLabel compounds from a single vendor. Prepare and filter compounds by various criteria.1
- Go to itemCreate all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds th…0
- Go to itemMaximum Common Substructure Search (MCS): Create all possible MCS groups and list the groups identified. Inspect the compounds in…0
- Go to itemSearch a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass all the REO…0
- Go to itemLabel compounds from a single vendor. Prepare and filter compounds by various criteria.0
- Go to itemLabel compounds from a single vendor. Prepare and filter compounds by various criteria.0
- Go to itemEnsure unique molecule titles (using the KNIME RowID or the Schrödinger dedicated node). This is useful in the context of Canvas.…0
- Go to itemAnalyze a set of PDB structures (or a molecular dynamics trajectory) with SiteMap to characterize frames for possible binding sit…0
- Go to itemAssess the coverage of a database from the distribution of the distance to the nearest neighbor of each molecule in the database.…0
- Go to itemAssess the coverage of a database from the distribution of the distance to the nearest neighbor of each molecule in the database.…0
- Go to itemCluster structures by fingerprints and inspect the clustering statistics to choose a good number of clusters. Create automaticall…0
- Go to itemCluster structures by fingerprints and inspect the clustering statistics to choose a good number of clusters. Create automaticall…0
- Go to itemCluster structures by fingerprints and inspect the clustering statistics to choose a good number of clusters. Create automaticall…0
- Go to itemCreate all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds th…0
- Go to itemCreate all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds th…0
- Go to itemSearch a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass all the REO…0
- Go to itemFind the most similar compounds to a sketched molecule in a database. Screen the same database against several query structures. …0
- Go to itemCluster structures by fingerprints and inspect the clustering statistics to choose a good number of clusters. Create automaticall…0