Background to the 3-D Virtual Chemistry Library


Project Objectives:

The purpose of the project is to develop an on-line library of three-dimensional molecules and their associated properties to be encoded in a combination of standard molecule molfile format and VRML (Virtual Reality Modelling Language), and instruments and other laboratory equipment to be encoded inter-alia in VRML. The collection will be annotated with hyperlinks to other information sources, and mounted for public access on a World-Wide-Web server in the department of chemistry at Imperial College. Access is via the internet.

Current Status:

1. Personnel

Dr. Wyn Locke was appointed to the project at the end of April 1996. Prof. Arie Aizman on sabbatical leave from Chile, Dr. Dariuz Bodgdal on sabbatical leave from Poland and a third year undergraduate project student, Hal Pattenden from Imperial College have each contributed to the project.

2. Project Progress

The 3-D Virtual Chemistry Library, or V-chemlib has become directed into three main areas:

Most time and resources have been spent on the molecules database project - but each project has progressed and documented below to date (Feb. 1997).

Molecular Database/Library Project

This component is the main V-chemlib project. It was felt that the project should include molecules relevant to the undegraduate laboratories taught in the department of Chemistry at Imperial College. As part of project, a local High School, Swakeley's in Hillingdon, West London, would receive a multimedia computer and an ISDN link into the world-wide-web. Consultation with the staff at the school meant that the molecular database could be extended so that it could incorporate molecules and information relevant to the National Curriculum and A-Level studies. In total approx. 150 molecules have been encoded - and are divided into 6 main groups:

There are many molecular databases on the world-wide-web, all provide a structure but none provide any background detail. Where the V-chemlib differs is that as well as the structure in several formats, physical data, history and reactivity of the molecules is also included providing a better quality resource for the user. Several new technologies are also being implented in the project. Novel database management systems such as the MDL Chemscape Chime PRO structure search and the Daylight Toolkit system will be used to search the site.
The molecules database has already drawn interest from the web community and several side projects have arisen:

VRML Campus Map Project

Departments of Imperial College are experimenting with the 3-D visualisation of the University Buildings. Members of our group have produced a complex VRML model of the Department of Chemistry, using technical drawings and plans. As part of this project it is hoped to create a VRML mape of the college and the surrounding South Kensington area. The preliminary work is completed - and the administration of Imperial College and the Science Museum think the project would aid visitors to both sites.

QTVR project

This part of the project aims to provide information of benefit to the Undergraduate laboratories. A digital camera was used to create QuickTime VR panoramas and scenes of glassware/experiments and possible some instrumentation. The software was provided by Apple and this project has been aided by the addition of a project student - Hal Pattenden.

3. Conclusions

Substantive progress has been made to all of the projects. The like to the school is operational and a collaboration with the Science Museum established.