From 12f4e3e29f5f00bef0892860ca1dac408d541041 Mon Sep 17 00:00:00 2001 From: JJ Date: Sun, 24 Nov 2024 14:04:47 -0800 Subject: [PATCH] Update README.md Fixed a couple tiny spelling errors. --- README.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index c9e288e..6132317 100644 --- a/README.md +++ b/README.md @@ -19,14 +19,14 @@ Kartograf: A Geometry-Based Atom Mapper [![Pip Install](https://img.shields.io/badge/pip%20install-kartograf-d9c4b1)](https://pypi.org/project/kartograf/) [![Conda Install](https://img.shields.io/badge/Conda%20install---c%20conda--forge%20kartograf-009384)](https://anaconda.org/conda-forge/kartograf) -Kartograf is a packgage for atom mappings focussing on 3D geometries. +Kartograf is a package for atom mappings focusing on 3D geometries. This package can be for example be used to generate hybrid topology systems, where an atom mapping is required to determine the core region of the approach. But of course there exist also other use cases for this package. The atom mapper takes two set of coordinates of molecules as input. Optionally those set of coordinates can be aligned onto each other, checkout the `atom_aligner` module functions of Kartograf that offer a shape alignment implementation and a MCS-skeleton alignment. The `atom_mapper` can be used to generate the 3D geometry focused atom mapping, the algorithm is described in the related publication of Kartograf (see reference). -Additionally, rule based filter functions can be provided to demap atoms, that do not fullfill the desired criteria, see `filters`. +Additionally, rule based filter functions can be provided to demap atoms, that do not fulfill the desired criteria, see `filters`. Several mapping scoring metrics are provided, that evaluate geometric properties of your mapping, from `atom_mapping_scorer`, which might be useful for checking quality of your mappings. Finally, there is a visualization function `display_mappings_3d` that can be used to check out the mappings with a jupyter notebook widget. @@ -97,7 +97,7 @@ Kartograf can be used via the OpenFE environment like: from openfe.setup.atom_mapping import kartograf ``` -### Developement version +### Development version The developing setup of Kartograf works like this: ```shell