Open Babel

Software Screenshot:
Open Babel
Software Details:
Version: 2.3.2
Upload Date: 17 Feb 15
Developer: Geoff Hutchison
Distribution Type: Freeware
Downloads: 58

Rating: nan/5 (Total Votes: 0)

Open Babel is an open source, collaborative, free and multiplatform library software that has been designed to act as a chemical toolbox specially engineered to recognize numerous languages of chemical data. It is simply dubbed “The Open Chemistry Toolkit.”

Features at a glance

With Open Babel, users will be able to search, analyze, convert, and store data from chemistry, molecular modeling, biochemistry, as well as other related areas. It supports a wide range of common chemical file formats, including Mol2, SDF/MOL, PDB, XYZ, SMILES, and CML.

In addition, Open Babel provides a full featured programmer's toolkit, chemical MIME support, SMARTS matcher, flexible atom/bond typer, hydrogen deletion and addition, bitvector class, matrix and vector transformations, as well as a molecular test suite.

Under the hood and supported operating systems

Open Babel is written entirely in the C++ programming language. It’s a true cross-platform software that supports GNU/Linux, BSD, Solaris, SGI, Microsoft Windows and Mac OS X operating systems. Both 32-bit and 64-bit computers are officially supported at the time of writing this.

Getting started with Open Babel

First of all, we strongly recommend you to install Open Babel by using the pre-built binary packages from the default software repositories of your Linux distribution. If your GNU/Linux system doesn’t have the Open Babel software in its repos, then you’ll have to compile and installation the application using the universal sources archive provided on Softoware.

Download the tarball (tar.gz archive), extract it on a location of your choice, open a terminal emulator, navigate to the extracted folder and execute the “cmake .” command (without quotes) to configure the project. Then, you must run the “make” command, without quotes, of course, to compile it. Please make sure that the CMake tool in installed on your operating system prior to the above instructions.

What is new in this release:

  • This release represents a major bug-fix-release and should be a stable upgrade, strongly recommended for all users of Open Babel. Many bugs and enhancements have been added in the last year since the 2.3.0 release.

What is new in version 2.2.2:

  • This release represents a major bug-fix release and is a stable upgrade, strongly recommended for all users of Open Babel. While there may not be many new features, many crashes and other bugs have been fixed since 2.2.1.
  • Upgraded to the new InChI 1.02 release to produce standardized InChI and InChIKey output.
  • Fixed many stereochemistry errors when reading/writing SMILES. This is part of a larger project which will be finished in the 2.3 release.
  • Fixed compilation and installation on Cygwin and MinGW platforms.
  • Significantly improved aromaticity and Kekule bond assignment.
  • Improved 2D -> 3D coordinate generation
  • Improved coordinate generation using the --gen3d command-line operation
  • Improved performance for coordinate generation.
  • New --fillUC command-line operation for babel.
  • Fixes to pH-dependent hydrogen addition.
  • Added support for reading vibrational data from Molden, Molpro, and NWChem output files.
  • Updated atomic radii from recent theoretical calculations.
  • Fixed bug when reading gzip-compressed Mol2 or XML files.
  • Close files after an error. Fixes a bug with Pybel where files would remain open.
  • Many more bug fixes and small feature improvements. ==New File Formats== Import & Export:
  • Molpro input and output.
  • VASP coordinate files (CONTCAR and POSCAR).

What is new in version 2.2.1:

  • Improved scripting interfaces, including Python 3 support and improved Java and C# support.
  • Added support for MACCS fingerprints. Thanks to the RDKit project.
  • Many fixes and enhancements to the force field code. In particular, the UFF force field implementation should handle many more molecules.
  • Improved 3D coordinate generation, particularly with ring fragments. You can give this a try with the obgen utility.
  • Fixed a variety of PDB import errors with atom types.
  • Added support for reading charges and radii from PQR file formats.
  • Added support for reading and writing unit cells in PDB formats.
  • New "output" file format for taking generic ".out", ".log", and ".dat" files and reading with appropriate file type based on contents. Currently works extremely well for quantum chemistry packages.
  • Added improved error handling and reporting when unable to load file formats.
  • Improved CIF file format support.
  • Many, many, many additional bug fixes and small enhancements.

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