larsbratholm

atomorder

Maps atoms from reactants to products in a reaction.

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

projects

Collection of papers in progress, research ideas and random thoughts

benchmark_datasets

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

fml

Some optimized functions for machine learning, primarily written using OMP parallel F2PY wrappers and parallel MKL calls.

merge_pdb

Merges single model pdb files into a pdb-trajectory

ml_clustering

Use descriptors in FML as a distance metric in clustering

ML_SK

mlpack

mlpack: a scalable C++ machine learning library --

NetAvg

Network averaging scripts

nmr_ml

NOELimits

Probabilistic NOE module for PHAISTOS

photutils

Affiliated package for image photometry utilities. Maintainers: @larrybradley and @bsipocz

qml-interface

Beta version of the upcoming QML release.

rmsd

Calculate RMSD for two XYZ structures

TensorMol

Tensorflow + Molecules = TensorMol

YAMLP