From 052107bcbf2b53a9e9785ec1fdd83734596edc4e Mon Sep 17 00:00:00 2001 From: Henrique Musseli Cezar Date: Tue, 26 Sep 2023 14:11:42 +0200 Subject: [PATCH] Fix documentation link --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 317c565..c7b9687 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,6 @@ # ClustTraj - A Python package for clustering similar structures from molecular simulations -[![License: GPL v3](https://img.shields.io/badge/License-LGPLv3-blue.svg)](https://www.gnu.org/licenses/lgpl-3.0.html) ![build](https://github.com/hmcezar/clusttraj/actions/workflows/ci.yml/badge.svg) [![docs](https://github.com/hmcezar/clusttraj/actions/workflows/documentation.yml/badge.svg)](https://cascella-group-uio.github.io/HyMD/) [![codecov](https://codecov.io/gh/hmcezar/clusttraj/graph/badge.svg?token=DYOKR4JZEN)](https://codecov.io/gh/hmcezar/clusttraj) [![PyPI version](https://badge.fury.io/py/clusttraj.svg)](https://badge.fury.io/py/clusttraj) +[![License: GPL v3](https://img.shields.io/badge/License-LGPLv3-blue.svg)](https://www.gnu.org/licenses/lgpl-3.0.html) ![build](https://github.com/hmcezar/clusttraj/actions/workflows/ci.yml/badge.svg) [![docs](https://github.com/hmcezar/clusttraj/actions/workflows/documentation.yml/badge.svg)](https://hmcezar.github.io/clusttraj/) [![codecov](https://codecov.io/gh/hmcezar/clusttraj/graph/badge.svg?token=DYOKR4JZEN)](https://codecov.io/gh/hmcezar/clusttraj) [![PyPI version](https://badge.fury.io/py/clusttraj.svg)](https://badge.fury.io/py/clusttraj) ----------- This Python package receives a molecular dynamics or Monte Carlo trajectory (in .pdb, .xyz or any format supported by OpenBabel), finds the minimum RMSD between the structures with the Kabsch algorithm and performs agglomerative clustering (a kind of unsupervised machine learning) to classify similar conformations.