Difference between revisions of "Open Babel 2.2.0"

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(Remove RDKit integration (only demo) and tone down alias handling, etc.)
(Initial pass at new formats)
Line 8: Line 8:
  
 
* New support for 3D coordinate generation using the OBBuilder class
 
* New support for 3D coordinate generation using the OBBuilder class
 +
** Note that this
 
* Significantly faster force fields (up to 200x faster).
 
* Significantly faster force fields (up to 200x faster).
 
* New force fields, including complete UFF, MMFF94, and MMFF94s implementations.
 
* New force fields, including complete UFF, MMFF94, and MMFF94s implementations.
Line 17: Line 18:
 
* Code for integrating Open Babel and the BOOST graph library.
 
* Code for integrating Open Babel and the BOOST graph library.
 
* Improved scripting support, including new bindings for C#.
 
* Improved scripting support, including new bindings for C#.
* Space group support.
+
* Space group support and thoroughly revised and improved CIF format.
 
* 3D Point group symmetry perception.
 
* 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.)
 
* Improved support for "grids" or "cubes" of molecular data, such as from quantum mechanics programs. (See below for supported file formats.)
Line 28: Line 29:
  
 
* Import & Export:  
 
* Import & Export:  
  MCDL, PNG(for embedded chemical data only), Reaction SMILES
+
** Chemkin
 +
** GAMESS-UK
 +
** Gaussian Cube
 +
** Gaussian Z-matrix
 +
** GROMACS xtc trajectories
 +
** MCDL
 +
** mmCIF
 +
** OpenDX cube (e.g., from APBS)
 +
** Reaction SMILES
 +
 
 
* Import only:
 
* Import only:
 +
** ADF output
 +
** ADF Tape41 ASCII data
 +
** Molden
 +
** MSI msi format
 +
** PNG (for embedded chemical data)
 +
** PQR
  
 
* Export only:
 
* Export only:
 +
** MSMS
 +
** ADF inport

Revision as of 08:24, 1 July 2008

Open Babel 2.2.0 will be released on 2008-07-04.

Release Notice

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
  • Significantly faster force fields (up to 200x faster).
  • New force fields, including complete UFF, MMFF94, and MMFF94s implementations.
  • Monte Carlo conformer search support, including the new obconformer tool.
  • Unified framework for plugin classes, allowing new types...
  • A new "descriptor" plugin framework for QSAR descriptors, 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, including coordinate generation, etc.
  • Code for integrating Open Babel and the BOOST graph library.
  • Improved scripting support, including new bindings for C#.
  • 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.
  • 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
    • GAMESS-UK
    • Gaussian Cube
    • Gaussian Z-matrix
    • GROMACS xtc trajectories
    • MCDL
    • mmCIF
    • OpenDX cube (e.g., from APBS)
    • Reaction SMILES
  • Import only:
    • ADF output
    • ADF Tape41 ASCII data
    • Molden
    • MSI msi format
    • PNG (for embedded chemical data)
    • PQR
  • Export only:
    • MSMS
    • ADF inport