larsbratholm Goto Github PK
Name: Lars Andersen Bratholm
Type: User
Location: Copenhagen
Name: Lars Andersen Bratholm
Type: User
Location: Copenhagen
Maps atoms from reactants to products in a reaction.
Collection of code and data related to the CHAMPS kaggle competition
Generate possible conformations for small molecules for subsequent semi-empirical optimization.
Generate cp2k input files for constrained ab initio md
Fixes wrong naming in pdb files, e.g. GLY HA2/3
Data files for the Inferential Protein Structure Determination Using Chemical Shifts project
Scripts to perform predictions with several empirical and qm-based chemical shift predictors
Useful (homemade) scripts for Dalton
Dynamics dimensionality reduction
My enviromental dotfiles
Some optimized functions for machine learning, primarily written using OMP parallel F2PY wrappers and parallel MKL calls.
High dimensionallty furthest neighbour search. Both exact and approximative.
fragbuilder is a tool to create, setup and analyze QM calculations on peptides.
Example of creating global fchl19 representations
Analysis of data for MAPS
Merges single model pdb files into a pdb-trajectory
Use descriptors in FML as a distance metric in clustering
mlpack: a scalable C++ machine learning library --
Molecular Statistics
simple example of predicting mulliken charges with the atomic coulomb matrix descriptor on the gdb9 dataset
Network averaging scripts
Fitting probability distributions to various NMR ML predictions
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.