From 25f3bdd9963f2a2a1fa38c0418dbe51624489ee9 Mon Sep 17 00:00:00 2001 From: neudinger Date: Mon, 26 Jul 2021 00:20:35 +0200 Subject: [PATCH] [doc] Fill readme --- README.md | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index c1d8d83..3ed7a9b 100644 --- a/README.md +++ b/README.md @@ -1,10 +1,15 @@ # DockRMSD +## Abstract + +Docked Root-mean-square deviation of atomic positions [Paper](https://jcheminf.biomedcentral.com/articles/10.1186/s13321-019-0362-7) + +DockRMSD is capable of deterministically identifying the minimum symmetry-corrected RMSD and is able to do so without significant loss of computational efficiency compared to other methods. The open-source DockRMSD program can be conveniently integrated with various docking pipelines to assist with accurate atomic mapping and RMSD calculations, which can therefore help improve docking performance, especially for ligand molecules with complicated structural symmetry + ## Descriptions -[![GitHub license](https://img.shields.io/badge/license-EUPL-blue.svg)](https://raw.githubusercontent.com/herotc/hero-rotation/master/LICENSE) [![Build Github Status](https://github.com/neudinger/pyDockRMSD/workflows/Build%20pydockrmsd/badge.svg)](https://github.com/neudinger/pyDockRMSD/actions) -Docked Root-mean-square deviation of atomic positions [Paper](https://jcheminf.biomedcentral.com/articles/10.1186/s13321-019-0362-7) +[![GitHub license](https://img.shields.io/badge/license-EUPL-blue.svg)](https://raw.githubusercontent.com/herotc/hero-rotation/master/LICENSE) [![Build Github Status](https://github.com/neudinger/pyDockRMSD/workflows/Build%20pydockrmsd/badge.svg)](https://github.com/neudinger/pyDockRMSD/actions) [![PyPI version](https://badge.fury.io/py/pydockrmsd.svg)](https://badge.fury.io/py/pydockrmsd) ![formula](https://render.githubusercontent.com/render/math?math={\mathrm{RMSD}=\sqrt{\frac{1}{N}\sum_{i=1}^N\delta_i^2}})