pschmidtke

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Peter Schmidtke's repositories

blog

Language:JavaScriptApache-2.05 1 5

dynamic_undocking_openmm

free integration of dynamic undocking using openmm

MIT2 10

mdtraj

A modern, open library for the analysis of molecular dynamics trajectories

Language:CLGPL-2.12 10

dihedral_scans

Repo testing various torsion angle scan approaches

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kinometree

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azure-quickstart-templates

Azure Quickstart Templates

Language:PowerShellMIT010

ccdutils

Fork from the pdbe ccdutils repo gitlab.ebi.ac.uk/pdbe/ccdutils

Language:PythonApache-2.0010

fastpages

An easy to use blogging platform, with enhanced support for Jupyter Notebooks.

Language:Jupyter NotebookApache-2.0010

HTML-Import-2

A WordPress plugin to import content from static HTML files.

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kinasebindingmode

work on kinase binding mode paper using knowledge rather than plain ML

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mobcal

010

mobcal-shm

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openforcefield

Open Forcefield Toolkit: http://open-forcefield-toolkit.readthedocs.io

Language:Jupyter NotebookMIT000

pdbtools

Tool(s) for cleaning, munging and analysing PDB files for structural bioinformatics analysis.

Language:Python010

pocket_comparison_benchmark

MIT010

rdkit

The official sources for the RDKit library

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rdkit_tethered_minimization

Bits and pieces around rdkit

Language:PythonMIT010

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]

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