hellonbdev

.gitignore

@@ -1,3 +1,8 @@
+raw_data/
+figs/
+
+
+
 *.bak
 .gitattributes
 .last_checked

Makefile

@@ -0,0 +1,29 @@
+SRC = $(wildcard notebooks/*.ipynb)
+
+all: molds docs
+
+molds: $(SRC)
+	nbdev_build_lib
+	touch molds
+
+docs_serve: docs
+	cd docs && bundle exec jekyll serve
+
+docs: $(SRC)
+	nbdev_build_docs
+	touch docs
+
+test:
+	nbdev_test_nbs
+
+release: pypi
+	nbdev_bump_version
+
+pypi: dist
+	twine upload --repository pypi dist/*
+
+dist: clean
+	python setup.py sdist bdist_wheel
+
+clean:
+	rm -rf dist

README.md

@@ -1,4 +1,11 @@
-# nbdev template
+# MolDS
+> A collection of **Mol**ecular **D**ata**S**ets (**MolDS**) for benchmarking machine learning methods
 
-Use this template to more easily create your nbdev project.
 
+## Install
+
+`pip install molds`
+
+## How to use
+
+This is a `helllo world` test for the `nbdev` package.

docs/_config.yml

@@ -0,0 +1,64 @@
+repository: xinhaoli/molds
+output: web
+topnav_title: molds
+site_title: molds
+company_name: Xinhao Li
+description: A collection of molecule datasets for benchmarking machine learning methods.
+# Set to false to disable KaTeX math
+use_math: true
+# Add Google analytics id if you have one and want to use it here
+google_analytics:
+# See http://nbdev.fast.ai/search for help with adding Search
+google_search:
+
+host: 127.0.0.1
+# the preview server used. Leave as is.
+port: 4000
+# the port where the preview is rendered.
+
+exclude:
+  - .idea/
+  - .gitignore
+  - vendor
+
+exclude: [vendor]
+
+highlighter: rouge
+markdown: kramdown
+kramdown:
+ input: GFM
+ auto_ids: true
+ hard_wrap: false
+ syntax_highlighter: rouge
+
+collections:
+  tooltips:
+    output: false
+
+defaults:
+  -
+    scope:
+      path: ""
+      type: "pages"
+    values:
+      layout: "page"
+      comments: true
+      search: true
+      sidebar: home_sidebar
+      topnav: topnav
+  -
+    scope:
+      path: ""
+      type: "tooltips"
+    values:
+      layout: "page"
+      comments: true
+      search: true
+      tooltip: true
+
+sidebars:
+- home_sidebar
+permalink: pretty
+
+theme: jekyll-theme-cayman
+baseurl: /molds/

docs/_data/sidebars/home_sidebar.yml

@@ -7,24 +7,12 @@ entries:
 - folders:
   - folderitems:
     - output: web,pdf
-      title: Export to modules
-      url: /export.html
+      title: Overview
+      url: /
     - output: web,pdf
-      title: Convert to html
-      url: /export2html.html
-    - output: web,pdf
-      title: Show doc
-      url: /showdoc.html
-    - output: web,pdf
-      title: Test functions
-      url: /test.html
-    - output: web,pdf
-      title: Core functions
-      url: /core.html
-    - output: web,pdf
-      title: Command line functions
-      url: /cli.html
+      title: module name here
+      url: /hellonbdev
     output: web
-    title: Notebook
+    title: molds
   output: web
   title: Sidebar

docs/_data/topnav.yml

@@ -0,0 +1,10 @@
+topnav:
+- title: Topnav
+  items:
+    - title: GitHub
+      external_url: https://github.com/xinhaoli/molds
+
+#Topnav dropdowns
+topnav_dropdowns:
+- title: Topnav dropdowns
+  folders:

docs/hellonbdev.html

@@ -0,0 +1,94 @@
+---
+
+title: module name here
+
+keywords: fastai
+sidebar: home_sidebar
+
+summary: "API details."
+---
+<!--
+
+#################################################
+### THIS FILE WAS AUTOGENERATED! DO NOT EDIT! ###
+#################################################
+# file to edit: notebooks/00_hellonbdev.ipynb
+# command to build the docs after a change: nbdev_build_docs
+
+-->
+
+<div class="container" id="notebook-container">
+
+<div class="cell border-box-sizing code_cell rendered">
+
+</div>
+<div class="cell border-box-sizing code_cell rendered">
+
+</div>
+<div class="cell border-box-sizing code_cell rendered">
+
+<div class="output_wrapper">
+<div class="output">
+
+<div class="output_area">
+
+
+<div class="output_markdown rendered_html output_subarea ">
+<h4 id="say_hello" class="doc_header"><code>say_hello</code><a href="molds/hellonbdev.py#L6" class="source_link" style="float:right">[source]</a></h4><blockquote><p><code>say_hello</code>(<strong><code>to</code></strong>)</p>
+</blockquote>
+<p>Say hello to somebody</p>
+
+</div>
+
+</div>
+
+</div>
+</div>
+
+</div>
+<div class="cell border-box-sizing code_cell rendered">
+<div class="input">
+
+<div class="inner_cell">
+    <div class="input_area">
+<div class=" highlight hl-ipython3"><pre><span></span><span class="n">say_hello</span><span class="p">(</span><span class="s1">&#39;xinhao&#39;</span><span class="p">)</span>
+</pre></div>
+
+    </div>
+</div>
+</div>
+
+<div class="output_wrapper">
+<div class="output">
+
+<div class="output_area">
+
+
+
+<div class="output_text output_subarea output_execute_result">
+<pre>&#39;Hello xinhao!&#39;</pre>
+</div>
+
+</div>
+
+</div>
+</div>
+
+</div>
+<div class="cell border-box-sizing code_cell rendered">
+<div class="input">
+
+<div class="inner_cell">
+    <div class="input_area">
+<div class=" highlight hl-ipython3"><pre><span></span><span class="kn">from</span> <span class="nn">fastcore.test</span> <span class="kn">import</span> <span class="o">*</span>
+<span class="n">test_eq</span><span class="p">(</span><span class="n">say_hello</span><span class="p">(</span><span class="s2">&quot;Jeremy&quot;</span><span class="p">),</span> <span class="s2">&quot;Hello Jeremy!&quot;</span><span class="p">)</span> 
+</pre></div>
+
+    </div>
+</div>
+</div>
+
+</div>
+</div>
+
+

docs/index.html

@@ -0,0 +1,53 @@
+---
+
+title: MolDS
+
+keywords: fastai
+sidebar: home_sidebar
+
+summary: "A collection of **Mol**ecular **D**ata**S**ets (**MolDS**) for benchmarking machine learning methods"
+---
+<!--
+
+#################################################
+### THIS FILE WAS AUTOGENERATED! DO NOT EDIT! ###
+#################################################
+# file to edit: notebooks/index.ipynb
+# command to build the docs after a change: nbdev_build_docs
+
+-->
+
+<div class="container" id="notebook-container">
+
+<div class="cell border-box-sizing code_cell rendered">
+
+</div>
+<div class="cell border-box-sizing text_cell rendered"><div class="inner_cell">
+<div class="text_cell_render border-box-sizing rendered_html">
+<h2 id="Install">Install<a class="anchor-link" href="#Install">&#182;</a></h2>
+</div>
+</div>
+</div>
+<div class="cell border-box-sizing text_cell rendered"><div class="inner_cell">
+<div class="text_cell_render border-box-sizing rendered_html">
+<p><code>pip install molds</code></p>
+
+</div>
+</div>
+</div>
+<div class="cell border-box-sizing text_cell rendered"><div class="inner_cell">
+<div class="text_cell_render border-box-sizing rendered_html">
+<h2 id="How-to-use">How to use<a class="anchor-link" href="#How-to-use">&#182;</a></h2>
+</div>
+</div>
+</div>
+<div class="cell border-box-sizing text_cell rendered"><div class="inner_cell">
+<div class="text_cell_render border-box-sizing rendered_html">
+<p>This is a <code>helllo world</code> test for the <code>nbdev</code> package.</p>
+
+</div>
+</div>
+</div>
+</div>
+
+

docs/sidebar.json

@@ -1,10 +1,6 @@
 {
-  "Notebook": {
-    "Export to modules": "/export",
-    "Convert to html": "/export2html",
-    "Show doc": "/showdoc",
-    "Test functions": "/test",
-    "Core functions": "/core",
-    "Command line functions": "/cli"
+  "molds": {
+    "Overview": "/",
+    "module name here": "/hellonbdev"
   }
 }

molds/__init__.py

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+__version__ = "0.0.1"

molds/hellonbdev.py

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+# AUTOGENERATED! DO NOT EDIT! File to edit: notebooks/00_hellonbdev.ipynb (unless otherwise specified).
+
+__all__ = ['say_hello']
+
+# Cell
+def say_hello(to):
+    "Say hello to somebody"
+    return f'Hello {to}!'

molds/test.py

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+# AUTOGENERATED! DO NOT EDIT! File to edit: notebooks/00_hello_nbdev.ipynb (unless otherwise specified).
+
+__all__ = ['say_hello']
+
+# Cell
+def say_hello(to):
+    "Say hello to somebody"
+    return f'Hello {to}!'