Lars Andersen Bratholm's repositories
conformer_search
Generate possible conformations for small molecules for subsequent semi-empirical optimization.
pymol_residue_compare
script to overlay a residue from two different structures, as well as residues within a cutoff distance
convert_pdb
Fixes wrong naming in pdb files, e.g. GLY HA2/3
cs-proteins
Data files for the Inferential Protein Structure Determination Using Chemical Shifts project
cs_prediction
Scripts to perform predictions with several empirical and qm-based chemical shift predictors
dalton-scripts
Useful (homemade) scripts for Dalton
merge_pdb
Merges single model pdb files into a pdb-trajectory
ml_clustering
Use descriptors in FML as a distance metric in clustering
mlpack
mlpack: a scalable C++ machine learning library --
photutils
Affiliated package for image photometry utilities. Maintainers: @larrybradley and @bsipocz
qml-interface
Beta version of the upcoming QML release.