ChemPython.org

About ChemPython.org

Mission: To promote the development and use of robust chemical informatics software capable of interoperating via Python interfaces.

Today's chemical informatics professionals face a variety of challenges stemming from the use of multiple non-interoperating tools to track and analyze vast quantities of scientific information. The lack of a common platform for informatics integration causes substantial duplication of effort and impedes biopharmaceutical research.

We have established this site to facilite the adoption of Python as a common language platform for integrative programming efforts in chemical informatics. We support the creation of documented Python application programming interfaces (APIs) wrapped around new and existing software, both open-source and proprietary.

Python is an open-source scripting language. It is similar to Perl or TCL, but offers several advantages. It is widely used in chemical informatics, web services (e.g. Google), integrated circuit design, physics, bioinformatics and other fields. See www.python.org for more information.

Our initial goal is to provide a central information resource for the cheminformatics Python community. Future goals may include organizing meetings, evolving standards, and supporting relevant open-source projects.

What cheminformatics applications integrate with Python?

Lots! Our directory of applications integrable with Python includes:

• toolkits for reading, writing and processing molecules in 2d and 3d representations, computing and storing descriptors, etc.
• modeling of small molecules, macromolecules and complexes, including dynamics and minimization
• molecular visualization packages
• interfaces to molecular and relational database
• toolkits for building graphical user interfaces
• toolkits for 3d graphics
• ChemDraw, Excel, Accelrys Viewer and other programs that provide COM interfaces

Who's using Python for cheminformatics?

Large pharmaceutical companies use it to integrate applications and run web services. Biotech companies use it to prototype novel methods. Software developers and consultants use it to build new applications quickly. See our directory of organizations using Python for chemical informatics and related applications.

Why Python?

• clean syntax is easy to learn
• accessible to chemists as well as programmers
• supports all common integration strategies from one language: CORBA, COM, XML/RPC, SOAP, SQL, Java, HTTP, unix sockets, pipes, shell scripts
• more maintainable than Perl
• excellent cross-platform consistency
• a proven open-source platform
• native object-orientation
• Python APIs are much more flexible than standard protocols and file formats

More...

Who We Are

The following people contribute or review material for this site:

• Andrew Dalke, Dalke Scientific Software
• Warren DeLano, Sunesis and DeLano Scientific
• Jonathan Greene, Cambios Computing
• Greg Landrum, Rational Discovery
• Christian Lemmen, BioSolveIT
• Santosh Putta, Deltagen
• Robert Tolbert, Boehringer Ingelheim