ending point for package documentation

MolSSI-Education · Dec 7, 2023 · 49dd852 · 49dd852
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diff --git a/docs/about.rst b/docs/about.rst
@@ -0,0 +1,3 @@
+About this package
+------------------
+This package and documentation are a sample created for the Best Practices Workshop held by `The Molecular Sciences Software Institute <https://molssi.org>`_.
diff --git a/docs/api.rst b/docs/api.rst
@@ -5,3 +5,4 @@ API Documentation
    :toctree: autosummary
 
    molecool.canvas
+   molecool.calculate_distance
diff --git a/docs/autosummary/molecool.calculate_distance.rst b/docs/autosummary/molecool.calculate_distance.rst
@@ -0,0 +1,6 @@
+molecool.calculate\_distance
+============================
+
+.. currentmodule:: molecool
+
+.. autofunction:: calculate_distance
diff --git a/docs/getting_started.rst b/docs/getting_started.rst
@@ -1,4 +1,28 @@
 Getting Started
 ===============
 
-This page details how to get started with molecool. 
+This page details how to get started with molecool. Molecool is a package which was developed for the MolSSI Best Practices workshop.
+
+Installation
+------------
+To install molecool, you will need an environment with the following packages:
+
+* Python 3.11
+* NumPy
+* Matplotlib
+
+Once you have these packages installed, you can install molecool in the same environment using
+::
+
+    pip install -e .
+
+Usage
+-------
+Once installed, you can use the package. This example draws a benzene molecule from an xyz file.
+::
+
+    import molecool
+
+    benzene_symbols, benzene_coords = molecool.open_xyz('benzene.xyz')
+    benzene_bonds = molecool.build_bond_list(benzene_coords)
+    molecool.draw_molecule(benzene_coords, benzene_symbols, draw_bonds=benzene_bonds)
diff --git a/docs/index.rst b/docs/index.rst
@@ -5,15 +5,17 @@
 
 Welcome to molecool's documentation!
 =========================================================
+molecool is a Python package designed to read in, perform analysis,
+and visualize molecular coordinates. The file formats `xyz` and `pdb` are
+currently supported.
 
 .. toctree::
    :maxdepth: 2
    :caption: Contents:
-
+   
    getting_started
    api
-
-
+   about
 
 Indices and tables
 ==================

diff --git a/molecool/__init__.py b/molecool/__init__.py
@@ -1,6 +1,7 @@
 """A Python package for analyzing and visualizing xyz files."""
 
 # Add imports here
+from .functions import canvas
 from .io import open_pdb, open_xyz, write_xyz
 from .measure import calculate_angle, calculate_distance
 from .molecule import build_bond_list
Original file line number	Diff line number	Diff line change
Expand Up		@@ -5,3 +5,4 @@ API Documentation
		:toctree: autosummary

		molecool.canvas
		molecool.calculate_distance