Peter Schmidtke's repositories
dynamic_undocking_openmm
free integration of dynamic undocking using openmm
dihedral_scans
Repo testing various torsion angle scan approaches
azure-quickstart-templates
Azure Quickstart Templates
HTML-Import-2
A WordPress plugin to import content from static HTML files.
kinasebindingmode
work on kinase binding mode paper using knowledge rather than plain ML
openforcefield
Open Forcefield Toolkit: http://open-forcefield-toolkit.readthedocs.io
rdkit_tethered_minimization
Bits and pieces around rdkit