HITS-MCM / MD-IFP

MD trajectory analysis using protein-ligand Interaction Fingerprints

HITS-MCM/MD-IFP Issues

IFP_generation_dissociation_trajectories
Updated 6 months ago
the problem about equilibration trajectories in IFP_generation_examples_TRAJ.ipynb scripts section 2.2
Updated 2 years ago
Error when analysing trajectory object
Updated 2 years ago1
Something wrong in Scripts/Clustering.py
Closed 3 years ago1
ERROR: RDKit cannot read MOL2 structure None
Updated 4 years ago1
MD-IFP.yml does not contain nglview information
Updated 4 years ago2
Problems with IFP_generation_examples_TRAJ.ipynb
Closed 4 years ago1
Problems with IFP_generation_examples_PDB.ipynb
Closed 4 years ago1