mlawrenz/clusterLP-MPI
Cluster a protein-ligand system with RMSD using separate sets of atoms for the alignment and distance computation.
Developer Profile
mlawrenz
Discovered public repositories for mlawrenz in the GitHub catalog.
mlawrenz/cluster-tanimotos
K-Centers clustering on tanimoto scores for overlap of ligands (or anything else)
mlawrenz/AnaProtLigand
scripts for analyzing protein-ligand simulations
mlawrenz/LigandPMF3D
python program for creating 3d PMFs and computing binding free energies from protein-ligand binding simulations.
mlawrenz/docking-scripts
python scripts for processing surflex docking output
mlawrenz/pseudodihedral
example code to compute pseudo dihedrals for groups of atoms in a simulation
mlawrenz/cluster-ligands
Public repository.