Overview
Request 88381 accepted
- updated to OpenBabel 2.3.1
* Better support for unknown stereochemistry, including a "wobbly" bond in 2D depiction.
* Many fixes for rare bugs with stereochemical conversions, including unusual valences.
* Significantly improved 2D depiction code, improving performance and cis/trans stereochemical accuracy
* Added support for direct 2D depiction to PNG files using the Cairo library, if available.
* PNG files from Open Babel contain molecular information and can be read to give the MDL Molfile.
* SVG files with 2D depiction can now include a grid of molecules with embedded JavaScript to zoom and scroll.
* Molecular formulas now include the total charge (e.g., HCO2-)
* Added the EEM partial charge model from Bultinck, et. al.
* Fixed problems with FastSearch databases larger than 4GB, now checking for large files.
* Improved performance with force field minimization, particularly the UFF and GAFF methods.
* Several MMFF94 atom typing bugs fixed.
* Updated GAFF parameters from the AmberTools distribution.
* Improvements in 3D coordinate generation, particularly more accurate sp3 bond angles
* Fixed tests for auto-typing molecules with force fields when running through different isomers.
* Improvements in scripting bindings, particularly Python, Ruby, and Java
* Pybel now uses the built-in 2D depiction, and no longer needs OASA.
* Added initial support for MM3 atom typing with the Tinker package
* Significant bug fixes for the PDBQT format.
* Reading FASTA files can now generate 3D coordinates for single-stranded DNA in addition to the default double-strand.
* Support for reading/writing unit cell information from MOPAC files.
* Support for re-numbering SMILES by specifying the first and last atoms with -xf and -xl flags.
* Better support for InChI -> InChI key generation by direct conversion, rather than re-perception of the InChI.
* Fix for rare stack overflow crash in SMARTS perception.
* Improved UNIX man pages.
* Many bug fixes and small enhancements
* New File Formats
* Import and Export:
* Gromacs GRO
* Import:
Request History
coolo created request
- updated to OpenBabel 2.3.1
* Better support for unknown stereochemistry, including a "wobbly" bond in 2D depiction.
* Many fixes for rare bugs with stereochemical conversions, including unusual valences.
* Significantly improved 2D depiction code, improving performance and cis/trans stereochemical accuracy
* Added support for direct 2D depiction to PNG files using the Cairo library, if available.
* PNG files from Open Babel contain molecular information and can be read to give the MDL Molfile.
* SVG files with 2D depiction can now include a grid of molecules with embedded JavaScript to zoom and scroll.
* Molecular formulas now include the total charge (e.g., HCO2-)
* Added the EEM partial charge model from Bultinck, et. al.
* Fixed problems with FastSearch databases larger than 4GB, now checking for large files.
* Improved performance with force field minimization, particularly the UFF and GAFF methods.
* Several MMFF94 atom typing bugs fixed.
* Updated GAFF parameters from the AmberTools distribution.
* Improvements in 3D coordinate generation, particularly more accurate sp3 bond angles
* Fixed tests for auto-typing molecules with force fields when running through different isomers.
* Improvements in scripting bindings, particularly Python, Ruby, and Java
* Pybel now uses the built-in 2D depiction, and no longer needs OASA.
* Added initial support for MM3 atom typing with the Tinker package
* Significant bug fixes for the PDBQT format.
* Reading FASTA files can now generate 3D coordinates for single-stranded DNA in addition to the default double-strand.
* Support for reading/writing unit cell information from MOPAC files.
* Support for re-numbering SMILES by specifying the first and last atoms with -xf and -xl flags.
* Better support for InChI -> InChI key generation by direct conversion, rather than re-perception of the InChI.
* Fix for rare stack overflow crash in SMARTS perception.
* Improved UNIX man pages.
* Many bug fixes and small enhancements
* New File Formats
* Import and Export:
* Gromacs GRO
* Import:
coolo added a reviewer
Please review sources
saschpe approved review
Reviewed by saschpe
saschpe accepted request
Accepted submit request 88381 from user saschpe
licensedigger accepted review
{"approve": "preliminary, version number changed"}
coolo accepted review
Builds for repo openSUSE_Factory
saschpe accepted review
Reviewed by saschpe
