mrauha

Computational chemistry and stuff

Pinned Repositories

Aaron
AARON 1.0, An Automated Reaction Optimizer for New catalysts
Language:Perl0 1 00
compchem_start
How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
12 1 03
mmtf-pyspark
Methods for the parallel and distributed analysis and mining of the Protein Data Bank using MMTF and Apache Spark.
Language:Python1 0 00
molmod
MolMod is a collection of molecular modelling tools for python.
Language:Python1 1 00
orca_wflow_tutorial
Language:Jupyter Notebook1 2 00
PyEnergyDiagrams
This is a simple script to plot energy profile diagrams using Python and matplotlib.
Language:Python5 1 00
qmflows
This library tackles the construction and efficient execution of computational chemistry workflows
Language:Jupyter Notebook1 2 00
scripts4compchem
Language:Python2 3 00
simulation_of_biosystem_exercise
Exercise for the modeling of biological systems course.
Language:Jupyter Notebook2 1 00
SOAPY
SOAP (Smooth Overlap of Atomic Positions) implementation with numpy
Language:Python1 1 00

mrauha's Repositories

mrauha/mmtf-pyspark
Methods for the parallel and distributed analysis and mining of the Protein Data Bank using MMTF and Apache Spark.
Language:Python1 0 00
mrauha/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Language:Python0 0 00
mrauha/AF_unmasked
Own tests/modifications for the AF_unmasked workflow
Language:Python0 0
mrauha/ash
Own tests/modifications for ash
Language:Python0 0
mrauha/atomium
Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)
Language:Python0 0
mrauha/biopandas
Working with molecular structures in pandas DataFrames
Language:Python0 0
mrauha/coulson
Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
Language:Python0 0
mrauha/Dory
Own tests/modifications for Dory
Language:C0 0
mrauha/FP-Zernike
Own tests/modifications for FP-Zernike
Language:Python0 0
mrauha/Framework_GraphAlignment
Language:Python0 0
mrauha/helixtiltrot
Language:Python0 0
mrauha/ICARUS
Own tests/modifications for the ICARUS structural alignment method
Language:Perl0 0
mrauha/litegraph.js
A graph node engine and editor written in Javascript similar to PD or UDK Blueprints, comes with its own editor in HTML5 Canvas2D. The engine can run client side or server side using Node. It allows to export graphs as JSONs to be included in applications independently.
mrauha/loom
Own tests/modifications for loom
Language:Python0 0
mrauha/luminate
Own tests/modifications with "Luminate - an interactive system that enables structured generation and exploration of LLM outputs"
Language:TypeScript0 0
mrauha/md-agent
Molecular simulation with an agent
Language:Python0 0
mrauha/MLSummerSchoolVienna2022
ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
Language:Jupyter Notebook0 0
mrauha/molassembler
Chemoinformatics toolkit with support for inorganic molecules
Language:C++0 0
mrauha/network_align_stuff
Language:TeX1 0
mrauha/pdbfixer
PDBFixer fixes problems in PDB files
Language:Python0 0
mrauha/pdfx
Extract text, metadata and references (pdf, url, doi, arxiv) from PDF. Optionally download all referenced PDFs.
Language:Python0 0
mrauha/ProDy
A Python Package for Protein Dynamics Analysis
Language:Python0 0
mrauha/ProteinCartography
Own tests/modifications for ProteinCartography
Language:Jupyter Notebook0 0
mrauha/pubtrends
Scientific literature explorer. Runs a Pubmed or Semantic Scholar search and allows user to explore high-level structure of result papers
Language:Python0 0
mrauha/PyConSolv
Own tests/modifications for pyconsolv
Language:Python0 0
mrauha/SANA
Simulating Annealing Network Aligner
Language:Game Maker Language0 0
mrauha/SBILib
Own tests/modifications for SBILib
Language:Python0 0
mrauha/tm-vec
Language:Jupyter Notebook0 0
mrauha/tmscoretest
1 0
mrauha/tmtools
Own tests/modifications of the tmtools TM-align wrapper
Language:Python0 0