Background to the 3-D Virtual Chemistry Library
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.
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).
- Descriptive Molecules Database encoded in .pdb, .mol file and VRML formats - showing molecular properties and structural features.
- VRML map of Imperial College Campus and the South Kensington Area
- Visualisation of laboratory instrumantation and Glassware.
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:
- Simple Molecules
- Horrible Molecules
- Interesting Molecules
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:
- Molecules of the Month / MIM Project:
This is a similar project to the molecules database, extending the MOTM project at Imperial and including other similar projects from Oxford (Karl Harrison) and Bristol (Paul May). This project is a collection of approx. 200 "everyday" molecules from all three sites, and it is hoped that a CD-ROM will be produced of the final version (around Apr-May 1997).
- POPE CD-ROM:
The group was invited by the editor of the POPE (Perspectives On Protein Engineering) CD-ROM (M. Geisow), to contribute a paper. A test version of the V-chemlib project was provided, and the paper was included as one of the four invited papers on the CD-ROM.
- Science Museum:
The College has always had close links to the Science Museum and the V-chemlib has helped them in one of their forthcomming new galleries for the summer of 1997. Rotating molecular structures were provided for the Challenge of Materials gallery, where visitors will be be able to see, feel and experience a wide range of materials. Also for another part of the same exhibition - high quality still images were provided.
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.
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.
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.