Jaguar pKa
Evaluate the pKa of specified atoms using Jaguar.
[Requires: Ligprep, Jaguar] [Keywords: Quantum mechanics, pKa, parameter flow variables]
Nodes
- String Manipulation (Variable)4 ×
- Column Filter2 ×
- Extract Properties2 ×
- Java Edit Variable (simple)2 ×
- Table Viewer2 ×
- Column Appender1 ×
- Column Resorter1 ×
- Column Selection Configuration1 ×
- End IF1 ×
- GroupBy1 ×
- IF Switch1 ×
- Jaguar Single Point Energy1 ×
- KNIME-Maestro Connector1 ×
- LigPrep1 ×
- Molecule Writer (from MAE)1 ×
- Run Maestro1 ×
- SDF Reader1 ×
- Set Molecule Title1 ×
- Single Selection Configuration1 ×
- Table Creator1 ×
- Table Editor (JavaScript)1 ×
- Ungroup MAE1 ×
Extensions
- FeatureKNIME Base Chemistry Types & Nodes
- FeatureKNIME Base nodes
- FeatureKNIME JavaScript Views (Labs)
- FeatureKNIME Javasnippet
- FeatureKNIME Quick Forms
Links
- No links available