78 results
- Go to itemNode that converts all cells of a chosen string column into several one of several molecule types, such as Mol2, PDB, SDF, CML, H…2
- Go to itemThis workflow demonstrates basic cheminformatics functionality within KNIME Analytics Platform: Reading and writing various chemi…1
- Go to itemThis workflow uses RDKit to standardise the input structures. The user can use SDF or SMILES structures and standardise them with…1
- Go to itemThis workflow demonstrates basic cheminformatics functionality within KNIME Analytics Platform: Reading and writing various chemi…1
- Go to itemThis workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…1
- Go to itemThis workflow demonstrates basic cheminformatics functionality within KNIME Analytics Platform: Reading and writing various chemi…0
- Go to itemThis exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick int…0
- Go to itemIn this exercise we expand our results by finding building blocks similar to those we selected in the previous exercise (03_Clust…0
- Go to itemThis exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick int…0
- Go to itemThis workflow demonstrates basic cheminformatics functionality within KNIME Analytics Platform: Reading and writing various chemi…0
- Go to itemIn this exercise we expand our results by finding building blocks similar to those we selected in the previous exercise (03_Clust…0
- Go to itemThis is the third workflow in the PubChem Big Data story. First, we obtain the SMILES of the necessary CIDs using PubChem REST se…0
- Go to itemThis exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick int…0
- Go to itemThis exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick int…0
- Go to itemThis workflow demonstrates basic cheminformatics functionality within KNIME Analytics platform: Reading and writing various chemi…0
- Go to itemThis workflow demonstrates basic cheminformatics functionality within KNIME Analytics platform: Reading and writing various chemi…0
- Go to itemIn this exercise we expand our results by finding building blocks similar to those we selected in the previous exercise (03_Clust…0
- Go to itemR based node that generates a pH profile from pKa and whether compound is an acid or a base0
- Go to itemThis is the first workflow in the PubChem Big Data story. In the top part of the workflow we download the assay data from the Pub…0