charnley
Quantum chemistry, cheminformatics and machine learning. Working as a data scientist in the pharmaceutical industry.
PharmaBasel, Switzerland
Pinned Repositories
chemhelp
Interface between Quantum Chemistry programs and RDKit
dotfiles
My enviromental dotfiles
dotfiles.x
Dotfiles for desktop enviroment (mostly i3wm)
no-setup
Script for setup of Ubuntu LTS, based on tile WM (i3) and the ubuntu minimal CD
qml-tutorial-forces
Tutorial for training on atomistic forces and running molecular dynamics
rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
molcalc
MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online
RegioSQM
See http://dx.doi.org/10.1039/C7SC04156J for more details
ppqm
Enable cheminformatics and quantum chemistry
qmllib
Quantum machine learning (QML) Core Fortran Functions
charnley's Repositories
charnley/rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
charnley/dotfiles
My enviromental dotfiles
charnley/dotfiles.x
Dotfiles for desktop enviroment (mostly i3wm)
charnley/qml-tutorial-forces
Tutorial for training on atomistic forces and running molecular dynamics
charnley/chemhelp
Interface between Quantum Chemistry programs and RDKit
charnley/xyz2mol
Converts and xyz file to an RDKit mol object
charnley/blog
Content from computerandchemistry.blogspot.com
charnley/matplotlib-views
Views for various common matplotlib plots
charnley/protonation-learning
charnley/qml-md
QML interface for doing MD in VR
charnley/regiosqm
Implementation of RegioSQM (Python & Svelte Application)
charnley/bayes-mndo
Bayesian inference for parameter optimization in semiempirical QM
charnley/calcit
code to calculate things with
charnley/carbon-svelte-app
charnley/charnley
charnley/debian-cluster-configuration
Configuration files for a Debian computational cluster
charnley/inertia
Get inertia from molecule databases
charnley/LAP-solvers
Benchmarking Linear Assignment Problem Solvers
charnley/MonkeyType
A Python library that generates static type annotations by collecting runtime types
charnley/my-nvimrc
My Neovim configurations
charnley/nn-timesheet
charnley/no-place-like-tilde
Small setup for getting overview over apartment situation
charnley/py-ml-env
Setup a CUDA enable node for pytorch etc
charnley/qml
QML: Quantum Machine Learning
charnley/sqlite-hpc-test
Testing Python workers on HPC to sqlite backend
charnley/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
charnley/SuperResolution
Pytorch Implemenation of a SRGAN with regularization loss to stabilize GAN training. Work presented at the Japanese conference MIRU.
charnley/UGM_2021
Materials from the (virtual) 2021 RDKit UGM
charnley/various_dockerfiles
charnley/zigbee2mqtt.io
📘 Zigbee2mqtt documentation