Pinned Repositories
azure-quickstart-templates
Azure Quickstart Templates
blog
ccdutils
Fork from the pdbe ccdutils repo gitlab.ebi.ac.uk/pdbe/ccdutils
dihedral_scans
Repo testing various torsion angle scan approaches
dynamic_undocking_openmm
free integration of dynamic undocking using openmm
fastpages
An easy to use blogging platform, with enhanced support for Jupyter Notebooks.
HTML-Import-2
A WordPress plugin to import content from static HTML files.
kinometree
mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
pschmidtke's Repositories
pschmidtke/blog
pschmidtke/dynamic_undocking_openmm
free integration of dynamic undocking using openmm
pschmidtke/mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
pschmidtke/dihedral_scans
Repo testing various torsion angle scan approaches
pschmidtke/kinometree
pschmidtke/azure-quickstart-templates
Azure Quickstart Templates
pschmidtke/ccdutils
Fork from the pdbe ccdutils repo gitlab.ebi.ac.uk/pdbe/ccdutils
pschmidtke/fastpages
An easy to use blogging platform, with enhanced support for Jupyter Notebooks.
pschmidtke/HTML-Import-2
A WordPress plugin to import content from static HTML files.
pschmidtke/kinasebindingmode
work on kinase binding mode paper using knowledge rather than plain ML
pschmidtke/mobcal
pschmidtke/mobcal-shm
pschmidtke/openforcefield
Open Forcefield Toolkit: http://open-forcefield-toolkit.readthedocs.io
pschmidtke/pdbtools
Tool(s) for cleaning, munging and analysing PDB files for structural bioinformatics analysis.
pschmidtke/pocket_comparison_benchmark
pschmidtke/rdkit
The official sources for the RDKit library
pschmidtke/rdkit_tethered_minimization
Bits and pieces around rdkit
pschmidtke/rxdock
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout 99d2779 after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]