Pinned Repositories
Aaron
AARON 1.0, An Automated Reaction Optimizer for New catalysts
compchem_start
How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
mmtf-pyspark
Methods for the parallel and distributed analysis and mining of the Protein Data Bank using MMTF and Apache Spark.
molmod
MolMod is a collection of molecular modelling tools for python.
orca_wflow_tutorial
PyEnergyDiagrams
This is a simple script to plot energy profile diagrams using Python and matplotlib.
qmflows
This library tackles the construction and efficient execution of computational chemistry workflows
scripts4compchem
simulation_of_biosystem_exercise
Exercise for the modeling of biological systems course.
SOAPY
SOAP (Smooth Overlap of Atomic Positions) implementation with numpy
mrauha's Repositories
mrauha/molmod
MolMod is a collection of molecular modelling tools for python.
mrauha/evolutionary-computation-course
Jupyter/IPython notebooks about evolutionary computation.
mrauha/GeneticAlgorithmsWithPython
source code from the book Genetic Algorithms with Python by Clinton Sheppard
mrauha/molblocks
A software to decompose small molecule sets and uncover enriched fragments
mrauha/MolVS
Molecule Validation and Standardization
mrauha/rdkit_blog
RDKit related blog posts, notebooks, and data.
mrauha/rxnlvl
A simple python package for drawing attractive chemical reaction energy level diagrams
mrauha/somepackage
Show how to structure a Python project.
mrauha/tobacco