Difference between revisions of "Open Babel 2.2.0"

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(Remove RDKit integration (only demo) and tone down alias handling, etc.)
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* New force fields, including complete UFF, MMFF94, and MMFF94s implementations.
 
* New force fields, including complete UFF, MMFF94, and MMFF94s implementations.
 
* Monte Carlo conformer search support, including the new obconformer tool.
 
* Monte Carlo conformer search support, including the new obconformer tool.
* A new "descriptor" plugin framework for QSAR descriptors.
+
* 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.
 
* A new "filter" plugin framework for selecting molecules by title, molecular weight, etc.
* Facility to add new "operations" on the conversion process as plugin code, including coordinate generation, 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 RDKit.
+
 
* 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#.
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* 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.)
 
* Initial support for reading trajectories and animations.
 
* Initial support for reading trajectories and animations.
* File format modules are now installed in a version-specific directory, preventing problems between 2.2.x and 2.1.x (or older) plugin libraries.
+
* 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.
* MDL SDF format and other 2D formats now support "aliases" for group abbreviations, such as COOH.
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* Framework to support "aliases" for group abbreviations, partially implemented for MDL formats.
 
* Many more bug fixes and small feature improvements.
 
* Many more bug fixes and small feature improvements.
  
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* Import & Export:  
 
* Import & Export:  
 
+
  MCDL, PNG(for embedded chemical data only), Reaction SMILES
 
* Import only:
 
* Import only:
  
 
* Export only:
 
* Export only:

Revision as of 04:05, 28 June 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
  • 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.
  • 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:
 MCDL, PNG(for embedded chemical data only), Reaction SMILES
  • Import only:
  • Export only: