Contact: Stefan Kramer
Categories: Descriptor calculation
|Input:||2D, 3D chemical structure information|
|Output:||Real valued physicochemical descriptors, binary fingerprints|
|Input format:||Can read, write and convert over 90 chemical file formats|
|Output format:||Can read, write and convert over 90 chemical file formats|
|User-specified parameters:||Descriptors to calculate|
|Reporting information:||Numeric or binary (fingerprints) values|
Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open,
collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling,
chemistry, solid-state materials, biochemistry, or related areas.
OpenBabel is an open source computational chemistry package written in C++.
The software is available for the Linux, Windows and MAC operating system. The OpenBabel implementation
has no dependencies on other software packages.
For further information, we refer to the OpenBabel website http://openbabel.org
Background (publication date, popularity/level of familiarity, rationale of approach, further comments)
Current release of OpenBabel is 2.2.0. Further functionalities are under development.
Type of Descriptor:
Programming language(s): C++
Operating system(s): Linux, Windows
Input format: Can read, write and convert over 90 chemical file formats
Output format: Can read, write and convert over 90 chemical file formats