Anders Steen Christensen

zwift. Easily zwift on linux

curfp. cuRFP: cuBLAS-like operations for Rectangular Full Packed-format matrices

andersx.github.io. My blog

claude-code-container. A Docker container for running Claude Code in "dangerously skip permissions" mode.

kernelforge. Optimized kernels for ML

affalddk. Home Assistant Integration to retrieve Garbage Collection data from danish Municipalities

gemm-benchmark. Simple [sd]gemm benchmark, similar to ACES dgemm

ESP32-3248S035. Board support package for Sunton ESP32-3248S035

blexer. Compiler for the b programming language written in python

Autodesk-Fusion-360-for-Linux. This is a project, where I give you a way to use Autodesk Fusion 360 on Linux!

qmllib. Quantum machine learning (QML) molecular representations and core functions

protein_classifier. Python

NvChad. Blazing fast Neovim framework providing solid defaults and a beautiful UI, enhancing your neovim experience.

dotfiles. My cross-platform environment setup. It is not overkill to have CI/CD test and Makefile for your configurations!

unifi-docker. Unifi Docker files

RMSD_PP_TS. Locate TS based on RMSD-PP method

.dotfiles. .dotfiles I used both on my linux machine and osx as a Full-stack developer.Fell free to use/fork or inspire.

jellyfin-tizen-docker. Dockerfile

machine_setup. Set of makefiles to build software

scikit-learn-intelex. Extension for Scikit-learn is a seamless way to speed up your Scikit-learn application

protonator. Quick and dirty protonation

rmsd. Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

energy_conversion_table. Table for quick energy conversion

GraphBP. Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]

rd_filters. A script to run structural alerts using the RDKit and ChEMBL

gnina-torch. 🔥 PyTorch implementation of GNINA scoring function for molecular docking

pdb-tools. A dependency-free cross-platform swiss army knife for PDB files.

murligase. Everything to do with the Mur Ligase Project

xyz2mol. Converts and xyz file to an RDKit mol object

essays-on-data-science. In which I put together my thoughts on the practice of data science.

scikit-matter. A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

pepytools. Python

python-intro. Jupyter Notebooks for Python Introduction, University of Basel, May 2020

xtb-python. Python API for the extended tight binding program package

ased3. Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)

similarity_check. use KRR (FCHL) to filter conformers for duplicates

xtb. Semiempirical Extended Tight-Binding Program Package

tqdm. :zap: A Fast, Extensible Progress Bar for Python and CLI

REINVENT. Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

ASE_ANI. ANI-1 neural net potential with python interface (ASE)

dftbplus. DFTB+ general package for performing fast atomistic simulations

librascal. A scalable and versatile library to generate representations for atomic-scale learning

Awesome-CV. :page_facing_up: Awesome CV is LaTeX template for your outstanding job application

qml_scripts. Random collection of QML scripts

useful_algorithms. Learning common data structures and algorithms

AutoLSF. Scripts for regioselectivity prediction

qml. QML: Quantum Machine Learning

take_elementary_step. Python

basilea-beamer. Latex Beamer Template for Presentations (University of Basel, Department of Mathematics and Computer Science)

fortran-utils. Various utilities for Fortran programs

xyz2sdf. Python

qctoolkit. Quantum Chemistry Tool Kit

fns. High dimensionallty furthest neighbour search. Both exact and approximative.

fragreact. Molecular reaction fragmentation scheme towards improving the accuracy of enthalpy calculation

atom_mapper. Atom order in one molecule is made to match that in another

pyberny. Molecular structure optimizer

errorlearn. ML implementation find errors in molecular-mechanics force fields and semi-empirical QM methods.

calcit. code to calculate things with

natural-orbitals. A class to calculate different types of natural orbitals based on the output of electronic structure code.

compute_pka. Computes apparent pKa values from QM dat

atomorder. Maps atoms from reactants to products in a reaction.

hotbit. ASE density-functional tight-binding calculator

RegioSQM. See http://dx.doi.org/10.1039/C7SC04156J for more details

statsig. Determination of statistical significance using composite errors

WellFARe-STO. Reference library for the calculation of overlap integrals over pairs of Slater Type Orbitals (STO)

openbabel. Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

ambermini. A stripped-down set of just antechamber, sqm, and tleap.

coulomb_matrix. A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoked at the end of the script to classify molecules using SVM.

EMSL_Basis_Set_Exchange_Local. Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.

fmath. fast log and exp functions for AVX2/AVX-512

protonate. Python