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/orca_wflow_tutorial
mrauha/academicpages.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
mrauha/af2_conformations
A series of scripts that facilitate the prediction of protein structures in multiple conformations using AlphaFold2
mrauha/alphafold_non_docker
Open source code for AlphaFold.
mrauha/AMPL
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
mrauha/AutoSeries
Public solution for AutoSeries competition
mrauha/budgetml
Deploy a ML inference service on a budget in less than 10 lines of code.
mrauha/chemmodlab
chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models
mrauha/ColabFold
Making Protein folding accessible to all via Google Colab!
mrauha/covid19_drugs
mrauha/cs224w-notes
CS224W Course Notes
mrauha/demystifying
mrauha/DENOPTIM
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
mrauha/docker-influxdb-grafana
Docker-compose files for a simple InfluxDB + Grafana stack
mrauha/GB-GA
Graph-based genetic algorithm
mrauha/GB-GM
Graph-based generative model
mrauha/gimic
Gauge-including magnetically induced currents.
mrauha/isorank
IsoRank family of PPI Network Alignment Algorithms
mrauha/litstudy
Using the power of Python and Jupyter notebooks to automate analysis of scientific literature
mrauha/localcolabfold
ColabFold on your local PC
mrauha/molSimplify
molSimplify code
mrauha/network_analysis2020_project
mrauha/openfold
Trainable PyTorch reproduction of AlphaFold 2
mrauha/ParallelFold
Modified version of Alphafold to divide CPU part (MSA and template searching) and GPU part. This can accelerate Alphafold when predicting multiple structures
mrauha/ProLIF
Protein-Ligand Interaction Fingerprints
mrauha/rampy
Python software for spectral data processing (IR, Raman, XAS...)
mrauha/S-O-MQC-HW
Solutions for Modern Quantum Chemistry, Szabo & Ostlund
mrauha/School-district-optimization
A pilot model for school district optimization in Helsinki
mrauha/smilescombine
Combinatorially combine functional groups with molecular templates
mrauha/tmscoring
Python implementation of the TMscore program