13 projects
OpenMM
Python wrapper for OpenMM (a C++ MD package)
konnektor
Konnektor is a package for calculating networks.
openmm-cuda
None
signac-flow
Simple workflow management for signac projects.
signac
Manage large and heterogeneous data spaces on the file system.
kartograf
Kartograf is a package for mapping geometrically atoms of two molecules. (like you need it with hybrid topology)
signac-dashboard
Visualize data spaces in a web browser.
pdbinf
Load PDB files into rdkit with nonstandard residues
alibaby-toolkit
exorcist
cinnabar
gufe
ever-given
A small wrapper around the docker sdk
