Merge branch 'main' of https://github.com/kjelljorner/morfeus

Author: kjelljorner

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.
 
@@ -52,9 +53,9 @@ 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
-* Solid angle
 * Solvent accessible surface area
 * Sterimol parameters
 * XTB electronic descriptors

docs/index.rst

@@ -60,9 +60,9 @@ Features
 * Conformer tools
 * Dispersion descriptor
 * Exact ligand cone angle
+* Ligand solid angle
 * Local force constant
 * Pyramidalization
-* Solid angle
 * Solvent accessible surface area
 * Sterimol parameters
 * XTB electronic descriptors

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`.
 
 ******