Chemistry external tool 1-2
The Chemistry external tool nodes can be used to parse a log file with basic shell commands, run Shrodinger utilities or backends with specific options. […]
Shape screening 1
Use a co-crystallized ligand conformation as a query to screen a set of ligands based on the shape. Screen against several queries. Commands to run the […]
03_Run PyMOL
[Version: 3.0.0 Requires: only the free node plugin and a Maestro installation for some workflows]
Virtual screening 1
Structure-based Virtual Screening Workflow incorporating ligand preparation, property filtering, and successive docking using different Glide modes (HTVS, […]
Chemistry external tool 1
The Chemistry external tool nodes can be used to parse a log file with basic shell commands, run Shrodinger utilities or backends with specific options. […]
Binding site shape clustering
Analyze a set of PDB structures (or a molecular dynamics trajectory) with SiteMap to characterize frames for possible binding sites. Performed volume […]
Upload a group of workflows
This workflow is used to upload to LiveDesign workflows in a group on a KNIME server as computational models. [Requires: LiveDesign]
LD import - run on KNIME server
Input column: Compound structures in the LiveReport Runs another workflow remotely on a KNIME server.
Chemistry external tool 1-2
The Chemistry external tool nodes can be used to parse a log file with basic shell commands, run Shrodinger utilities or backends with specific options. […]