4.8 Plans / Futures / Projects
Ragu Bharadwaj, Jack Delany
DAYLIGHT Chemical Information Systems, Inc.
Mission Viejo, CA USA
Current Release: 4.72.
It is a patch release of 4.71. Main feature: Cartridge on SGI and
Linux. Also, support for 8i Standard Edition. Includes bug fixes to clogp,
libdt_smiles.so, thorserver, merlinserver, dayutilserver.
Next Minor Release: 4.73.
This will be a patch release of 4.71 (cumulative). Minor bug
fixes to reaction toolkit, SMILES toolkit, cartridge. Addition of grind server
for Java Grins.
Next Major Release: 4.81.
- Solaris (Versions 7, 8)
- Toolkits, applications, servers, cartridge as 32-bit objects,
- Toolkits, merlinserver only as 64-bit objects (like current IRIX).
- No support for Solaris 2.5, 2.6.
- IRIX (Version 6.4+)
- Toolkits, applications, servers as 32-bit objects (-N32 only),
- Toolkits, merlinserver, cartridge as 64-bit objects.
- No support for -O32 libraries (xview ported to -N32!!!).
- LINUX (Red Hat 6.2)
- Toolkits, applications, servers, cartridge as 32-bit objects.
- Windows 2000 Professional
Daylight has 2 streams of server products for which applications are used:
- Platform items:
- 64-bit Toolkits/merlinserver on Solaris,
- Testing and support for Solaris 8,
- XVIEW libraries ported to -N32 on SGI.
- Oracle Cartridge:
- 8i and 9i database server support,
- Commercial database distributions,
- CLOB support,
- partnorm(), component(), iscontained()
- Cartridge on NT.
- Virtual Chemical Stores (VCS):
- Tools, interfaces, databases.
- Run under IE with Java plugin,
- Run as a native Windows application, and ActiveX control,
- Reaction SMIRKS interface.
- Multithreaded Toolkit:
- Some work still to do,
- Will require significant changes to the low-level toolkits.
- Linux Clusters:
- We've done some investigation, no clear direction yet.
- Interface Delivery Tools:
- Java, JSP, XML, VML,
- HTTP Servers (Fedora),
- Thor/Merlin with xvthor/xvmerlin Xview apps & daycgi/contrib web apps
- Oracle Daycart - Some of the application models for Oracle Daycart that have
caught our eye:
Several others such as full blown Oracle GUI builders exist and are too numerous to
- Oracle Forms based apps
- Web apps using JSP/CGI/EJB technologies
- Windows apps
- Excel based apps (Plugins to Excel that understand SMILES &
The above technologies all can be used to develop turnkey solutions
to suit individual company & project needs. Our focus, however, continues to
be on providing toolkits and tools as opposed to turnkey solutions.
At the same time our users have a strong need for such solutions with
visual interfaces for Windows desktops for our products
3rd party consultants, which include Modgraph, Netgenics, DataAspects Inc.,
& TJ O'Donnell are filling part of this role.
IT folk in our major pharmaceutical customers also use our toolkits to build
custom solutions. To them the openness of the software engendered via the
toolkit & tool approach carries a lot of value.
While we do have some fairly flexible open source web apps,
the web as a medium lacks the
high degree of interactivity required for exploratory data analysis.
How can we make the development of turnkey solutions for
out customers easier?
What might these tools look like?
Using our existing toolbase, we could identify & supply key tools to allow
developers to develop more complete applications/application
- PC toolkits
- An entry tool for SMILES/SMARTS/SMIRKS
- Plugin to ChemDraw or Isis
- an ActiveX grid control for depictions
(to depict SMILES in an Excel spreadsheet)
- What other base tools would you like to see developed?
- JSP Taglibs to enhance development of JSP apps
- Enterprise JavaBeans (EJB components) that could be plugged into
- Tools for conversion between XML & Daylight formats (TDTs)
- Would you like complete open-source applications for
Daycart or Thor/Merlin, that you could then modify to suit your needs?
- PC Apps like WinMerlin or Avalon
- Plugins to Excel like Accord
- Would you instead prefer complete web apps?
- A complete web-based registration system
- A reaction browser application
Summary of Major Directions:
Cartridge continues to be the main thrust for database development work,
Windows will be taken seriously as a platform for supporting 3rd party development
New or replacement Interfaces for Oracle, Daycgi, Thor, Merlin.