From b5169746f712afc57e40bd4425af6c434943906d Mon Sep 17 00:00:00 2001 From: Kjell Jorner <36157530+kjelljorner@users.noreply.github.com> Date: Wed, 22 Jun 2022 11:48:41 -0400 Subject: [PATCH 1/3] Update docs to ligand solid angle --- README.md | 2 +- docs/index.rst | 2 +- docs/solid_angle.rst | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index daebcd6..ecdd57b 100644 --- a/README.md +++ b/README.md @@ -54,7 +54,7 @@ For further information, see the separate [documentation](https://kjelljorner.gi * Exact ligand cone angle * Local force constant * Pyramidalization -* Solid angle +* Ligand solid angle * Solvent accessible surface area * Sterimol parameters * XTB electronic descriptors diff --git a/docs/index.rst b/docs/index.rst index 67e06c2..5fb8cc2 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -62,7 +62,7 @@ Features * Exact ligand cone angle * Local force constant * Pyramidalization -* Solid angle +* Ligand solid angle * Solvent accessible surface area * Sterimol parameters * XTB electronic descriptors diff --git a/docs/solid_angle.rst b/docs/solid_angle.rst index 440fc39..2411857 100644 --- a/docs/solid_angle.rst +++ b/docs/solid_angle.rst @@ -2,7 +2,7 @@ Solid angle ########### -Solid angle and solid cone angles are implemented with a numerical recipe as +Ligand solid angle and solid cone angles are implemented with a numerical recipe as described by Guzei and Wendt :footcite:`guzei_2006`. ****** From 3212431cbb8509e4feb975070ac80915d3039ad9 Mon Sep 17 00:00:00 2001 From: Kjell Jorner <36157530+kjelljorner@users.noreply.github.com> Date: Wed, 22 Jun 2022 11:55:58 -0400 Subject: [PATCH 2/3] Update sort order docs --- README.md | 2 +- docs/index.rst | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index ecdd57b..6b17c31 100644 --- a/README.md +++ b/README.md @@ -52,9 +52,9 @@ For further information, see the separate [documentation](https://kjelljorner.gi * Conformer tools * Dispersion descriptor * Exact ligand cone angle +* Ligand solid angle * Local force constant * Pyramidalization -* Ligand solid angle * Solvent accessible surface area * Sterimol parameters * XTB electronic descriptors diff --git a/docs/index.rst b/docs/index.rst index 5fb8cc2..1dc4565 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -60,9 +60,9 @@ Features * Conformer tools * Dispersion descriptor * Exact ligand cone angle +* Ligand solid angle * Local force constant * Pyramidalization -* Ligand solid angle * Solvent accessible surface area * Sterimol parameters * XTB electronic descriptors From cd2e13dac8fb2b9c1062bbaff6e8a0d2005731b7 Mon Sep 17 00:00:00 2001 From: Kjell Jorner <36157530+kjelljorner@users.noreply.github.com> Date: Thu, 23 Jun 2022 17:17:39 -0400 Subject: [PATCH 3/3] Add Zenodo badge to README --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 6b17c31..a2fc426 100644 --- a/README.md +++ b/README.md @@ -7,6 +7,7 @@ ![Conda](https://img.shields.io/conda/pn/conda-forge/morfeus-ml) ![Python requires](https://img.shields.io/badge/dynamic/json?query=info.requires_python&label=python&url=https%3A%2F%2Fpypi.org%2Fpypi%2Fmorfeus-ml%2Fjson) [![Testing](https://github.com/kjelljorner/morfeus/actions/workflows/test.yml/badge.svg)](https://github.com/kjelljorner/morfeus/actions/workflows/test.yml) +[![DOI](https://zenodo.org/badge/291745112.svg)](https://zenodo.org/badge/latestdoi/291745112) A Python package for calculating molecular features.