Open Babel 2.2.0
From Open Babel
Revision as of 13:12, 1 July 2008 by Ghutchis
Open Babel 2.2.0 will be released on 2008-07-04.
This release represents a major update and should be a stable upgrade, strongly recommended for all users of Open Babel. Highlights include ...
What's New from 2.1.1
- New support for 3D coordinate generation using the OBBuilder class.
- Note that this code directly supports non-chiral compounds
- Stereochemistry may or may not be supported in this release
- Significantly faster force fields (up to 200x faster).
- New force fields, including complete UFF, MMFF94, and MMFF94s implementations.
- Monte Carlo conformer search support, including a new obconformer tool.
- Unified framework for plugin classes, including easy-to program file formats, descriptors, filters, force fields, fingerprints, etc.
- A new "descriptor" plugin framework for QSAR descriptors, etc.
- Initial descriptors include hydrogen-bond donors, acceptors, octanol/water partition, topological polar surface area, molar refractivity, molecular weight, InChI, SMARTS, titles, Lipinski Rule of Five, etc.
- A new "filter" plugin framework for selecting molecules by title, molecular weight, etc.
- Facility to add new "ops", commandline options or operations on the conversion process as plugin code.
- Initial operations include 3D coordinate generation, tautomer standarization, and addition of polar hydrogens.
- Code for integrating Open Babel and the BOOST graph library.
- Improved scripting support, including new bindings for C# and improved Java, Ruby, Python, and Perl bindings.
- Space group support and thoroughly revised and improved CIF format.
- 3D Point group symmetry perception.
- Improved support for "grids" or "cubes" of molecular data, such as from quantum mechanics programs. (See below for supported file formats.)
- Initial support for reading trajectories and animations.
- Improved support for reaction formats, including CML, RXN, and Reaction SMILES.
- File format modules are now installed in a version-specific directory on unix, preventing problems between 2.2.x and 2.1.x (or older) plugin libraries.
- Framework to support "aliases" for group abbreviations, partially implemented for MDL formats.
- Many more bug fixes and small feature improvements.
New File Formats
- Import & Export:
- Gaussian Cube
- Gaussian Z-matrix
- GROMACS xtc trajectories
- OpenDX cube (e.g., from APBS)
- Reaction SMILES
- Import only:
- ADF output
- ADF Tape41 ASCII data
- MSI msi format
- PNG (for embedded chemical data)
- Export only:
- ADF input
- InChI Keys