Node Connectivity
There are 5113 nodes that can be used as predessesor
for a node with an input port of type 
Generic Port.
Desmond Molecular Dynamics
Set up and run Desmond molecular dynamics simulations.
Desmond Trajectory Extract Frames
Extract frames from the specified Desmond trajectory directory.
Desmond Trajectory Manipulation
Copy, move and delete Desmond Trajectory files and directories.
FEP+ Parser
Analyze FEP calculations for the relative binding affinities of a set of congeneric ligands to a target.
Jaguar Single Point Energy
Calculate the energy of a molecule using Quantum Mechanics
Jaguar Minimization
Minimize molecules using Quantum Mechanics
Jaguar NMR Shielding Constants
Calculate NMR shielding constants by running a Jaguar single point energy calculation with the NMR option turned on (keyword nmr=1).
Jaguar Charges
Calculate charges by fitting Electrostatic Potential Charges (ESP) to atom centers.
MOPAC
Set up and run a semiempirical calculation on one or more structures using the MOPAC code
Ligfilter
Ligand Filter Script