Splore - a simple graphical interface for scrolling through and exploring data sets of molecules

Overview

Scroll through and exPLORE molecule sets

Language grade: Python License: MIT

The splore framework aims to offer a simple graphical interface for scrolling through and exploring data sets of molecules.

The GUI provided by splore

Getting Started

The GUI can easily be launched from the command line using the splore command:

splore --file path-to-molecules.sdf

A full list of options can be printed using the --help flag:

splore --help                                                                   
Usage: splore [OPTIONS]

Options:
  --file FILE     The path to the file of molecules (.smi, .sdf, .sdf.gz) to
                  display.  [required]
  --port INTEGER  The port to run the GUI on.  [default: 8000; required]
  --help          Show this message and exit.

In this example we will be generating a small set of imines which have been functionalised with different aryl and alkyl substituents.

Installation

The required dependencies for this framework can be installed using conda:

conda env create --name splore --file devtools/conda-envs/test-env.yaml
python setup.py develop

Next to build the GUI itself using NodeJS, run:

cd frontend
npm install
npm run build -- -c production --output-path ../splore/_static --resources-output-path --deploy-url static/
cd ..

License

The main package is release under the MIT license.

Copyright

Copyright (c) 2021, Simon Boothroyd

Here are my graphs for hw_02

Let's Have A Look At Some Graphs! Graph 1: State Mentions in Congressperson's Tweets on 10/01/2017 The graph below uses this data set to demonstrate h

7 Sep 02, 2022
A high performance implementation of HDBSCAN clustering. http://hdbscan.readthedocs.io/en/latest/

HDBSCAN Now a part of scikit-learn-contrib HDBSCAN - Hierarchical Density-Based Spatial Clustering of Applications with Noise. Performs DBSCAN over va

Leland McInnes 91 Dec 29, 2022
Arras.io Highest Scores Over Time Bar Chart Race

Arras.io Highest Scores Over Time Bar Chart Race This repo contains a python script (make_racing_bar_chart.py) that can generate a csv file which can

Road 2 Jan 16, 2022
Declarative statistical visualization library for Python

Altair http://altair-viz.github.io Altair is a declarative statistical visualization library for Python. With Altair, you can spend more time understa

Altair 8k Jan 05, 2023
Python code for solving 3D structural problems using the finite element method

3DFEM Python 3D finite element code This python code allows for solving 3D structural problems using the finite element method. New features will be a

Rémi Capillon 6 Sep 29, 2022
Create a table with row explanations, column headers, using matplotlib

Create a table with row explanations, column headers, using matplotlib. Intended usage was a small table containing a custom heatmap.

4 Aug 14, 2022
Comparing USD and GBP Exchange Rates

Currency Data Visualization Comparing USD and GBP Exchange Rates This is a bar graph comparing GBP and USD exchange rates. I chose blue for the UK bec

5 Oct 28, 2021
Apache Superset is a Data Visualization and Data Exploration Platform

Superset A modern, enterprise-ready business intelligence web application. Why Superset? | Supported Databases | Installation and Configuration | Rele

The Apache Software Foundation 50k Jan 06, 2023
Render tokei's output to interactive sunburst chart.

Render tokei's output to interactive sunburst chart.

134 Dec 15, 2022
Histogramming for analysis powered by boost-histogram

Hist Hist is an analyst-friendly front-end for boost-histogram, designed for Python 3.7+ (3.6 users get version 2.4). See what's new. Installation You

Scikit-HEP Project 97 Dec 25, 2022
Shaded 😎 quantile plots

shadyquant 😎 This python package allows you to quantile and plot lines where you have multiple samples, typically for visualizing uncertainty. Your d

Mehrad Ansari 13 Sep 29, 2022
ipyvizzu - Jupyter notebook integration of Vizzu

ipyvizzu - Jupyter notebook integration of Vizzu. Tutorial · Examples · Repository About The Project ipyvizzu is the Jupyter Notebook integration of V

Vizzu 729 Jan 08, 2023
This is a Web scraping project using BeautifulSoup and Python to scrape basic information of all the Test matches played till Jan 2022.

Scraping-test-matches-data This is a Web scraping project using BeautifulSoup and Python to scrape basic information of all the Test matches played ti

Souradeep Banerjee 4 Oct 10, 2022
GUI for visualization and interactive editing of SMPL-family body models ie. SMPL, SMPL-X, MANO, FLAME.

Body Model Visualizer Introduction This is a simple Open3D-based GUI for SMPL-family body models. This GUI lets you play with the shape, expression, a

Muhammed Kocabas 207 Jan 01, 2023
Automatically generate GitHub activity!

Commit Bot Automatically generate GitHub activity! We've all wanted to be the developer that commits every day, but that requires a lot of work. Let's

Ricky 4 Jun 07, 2022
A tool for creating Toontown-style nametags in Panda3D

Toontown-Nametag Toontown-Nametag is a tool for creating Toontown Online/Toontown Rewritten-style nametags in Panda3D. It contains a function, createN

BoggoTV 2 Dec 23, 2021
Voilà, install macOS on ANY Computer! This is really and magic easiest way!

OSX-PROXMOX - Run macOS on ANY Computer - AMD & Intel Install Proxmox VE v7.02 - Next, Next & Finish (NNF). Open Proxmox Web Console - Datacenter N

Gabriel Luchina 654 Jan 09, 2023
PyPassword is a simple follow up to PyPassphrase

PyPassword PyPassword is a simple follow up to PyPassphrase. After finishing that project it occured to me that while some may wish to use that option

Scotty 2 Jan 22, 2022
eoplatform is a Python package that aims to simplify Remote Sensing Earth Observation by providing actionable information on a wide swath of RS platforms and provide a simple API for downloading and visualizing RS imagery

An Earth Observation Platform Earth Observation made easy. Report Bug | Request Feature About eoplatform is a Python package that aims to simplify Rem

Matthew Tralka 4 Aug 11, 2022
Python package for hypergraph analysis and visualization.

The HyperNetX library provides classes and methods for the analysis and visualization of complex network data. HyperNetX uses data structures designed to represent set systems containing nested data

Pacific Northwest National Laboratory 304 Dec 27, 2022