Open Babel 2.2.0

Released on 2008-07-04.

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) and support
    for constrained optimization.
  • 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.
  • Initial support for 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.
  • Improved residue handling in PDB and Mol2 formats.
  • Improved pH-dependent hydrogen addition.
  • Latest released version of the InChI library, including use of the
    latest “preferred” options for InChI generation.
  • Support for the cross-platform CMake build system.
  • 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:
Chemkin Gaussian Cube Gaussian Z-matrix GROMACS xtc trajectories MCDL mmCIF OpenDX cube (e.g., from APBS) Reaction SMILES
Import only:
Accelrys/MSI Cerius II MSI text format ADF output ADF Tape41 ASCII data GAMESS-UK input and output Molden structure PNG (for embedded chemical data) PQR
Export only:
MSMS input ADF input InChI Keys