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README.md

Virtual Reality Chemical Space

VRCS User Download Windows Binary

Introduction

The recent general availability of low-cost virtual reality headsets and accompanying 3D engine support presents an opportunity to bring the concept of chemical space into virtual environments. While virtual reality applications represent a category of widespread tools other fields, their use in the visualization and exploration of abstract data such as chemical spaces has been experimental. Based on our previous work on interactive 2D maps of chemical spaces, followed by interactive web-based 3D visualizations (WebDrugCS, WebMolCS), and culminating in the interactive web-based 3D visualization of extremely large chemical spaces, virtual reality chemical spaces are a natural extension of these concepts. As 2D and 3D embeddings and projections of high-dimensional chemical fingerprint spaces were shown to be valuable tools in chemical space visualization and exploration, existing pipelines of data mining and preparation can be extended to be used in virtual reality applications. Here we present an application based on the Unity engine and the virtual reality toolkit (VRTK), allowing for the interactive exploration of chemical space populated by Drugbank compounds in virtual reality

Requirements

  • Oculus Rift or HTC Vive VR headeset including respective controllers and lighthouses as well as supporting hardware
  • Windows 10 (not tested on previous versions of Windows)
  • A minimum of 8 GB of RAM

Installation

You can download the precompiled windows binary here. Extract the contents of the zip folder and run vrcs.exe.

Usage

Keyboard: F toggles the visiblity of the floor grid, while B toggles the visiblity of the skybox (the space themed background). Navigation using a VR controller: Use the grab button (on the handle of the controller) to drag and move.

VRCS Controls

Usage (Without a VR Headset)

If you do not have a VR headset, you will be able to use VRCS in a limitad fashion using your mouse and keyboard. The movement in the plane is controlled by AWSD while the rotation of the simulated headset is controlled using the mouse.

Building VRCS

In order to build VRCS, the latest release of Unity3d is required.

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Visualizing chemical spaces in virtual reality.

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