01_Chemistry_basics
This workflow demonstrates basic cheminformatics functionality within the KNIME Analytics platform:
Reading and writing various chemistry data formats; canonicalization of chemical structures; duplicate filtering; descriptor calculation; interactive filtering on multiple properties
Training sets were collected from the ChEMBL DB. Each set corresponds to a publication in which lipophilicity was determined experimentally
This workflow demonstrates basic cheminformatics functionality within the KNIME Analytics platform:
Reading and writing various chemistry data formats; canonicalization of chemical structures; duplicate filtering; descriptor calculation; interactive filtering on multiple properties
Training sets were collected from the ChEMBL DB. Each set corresponds to a publication in which lipophilicity was determined experimentally
