openbabel/openbabel: Open Babel 2.4.0

• Main Authors: Geoff Hutchison, baoilleach, Tim Vandermeersch, chrismorl, Reinis Danne, Michael Banck, Marcus D. Hanwell, David Lonie, Dmitriy Fomichev, Matt Swain, jbrefort, Konstantin Tokarev, David Koes, Patrick Fuller, Maciej Wójcikowski, Craig A. James, bjacob, dspoel, Alexandr Fonari, petermr, orex, Jeff Janes, kebekus, David Hall, Jiahao Chen, Casper Steinmann, Patrick Avery, Hans De Winter, Katsuhiko Nishimra, Jean-Noël Avila
• Format: Software
• Language: unknown
• Published: 2016
• Subjects: Avery; Babel; Peralta; Orca
• Online Access: https://zenodo.org/record/154617; https://doi.org/10.5281/zenodo.154617

Open Babel 2.4.0 (2016-9-21) This release represents a major update and should be a stable upgrade, strongly recommended for all users. Note that this release deprecates the babel executable in favor of obabel. A future release will remove babel entirely. For information on the differences, please see the documentation. New file formats DALTON output files (read only) and DALTON input files (read/write) (Casper Steinmann) JSON format used by ChemDoodle (read/write) (Matt Swain) JSON format used by PubChem (read/write) (Matt Swain) LPMD's atomic configuration file (read/write) (Joaquin Peralta) The format used by the CONTFF and POSFF files in MDFF (read/write) (Kirill Okhotnikov) ORCA output files (read only) and ORCA input files (write only) (Dagmar Lenk) ORCA-AICCM's extended XYZ format (read/write) (Dagmar Lenk) Painter format for custom 2D depictions (write only) (Noel O'Boyle) Siesta output files (read only) (Patrick Avery) Smiley parser for parsing SMILES according to the OpenSMILES specification (read only) (Tim Vandermeersch) STL 3D-printing format (write only) (Matt Harvey) Turbomole AOFORCE output (read only) (Mathias Laurin) A representation of the VDW surface as a point cloud (write only) (Matt Harvey) New file format capabilities and options AutoDock PDBQT: Options to preserve hydrogens and/or atom names (Matt Harvey) CAR: Improved space group support in .car files (kartlee) CDXML: Read/write isotopes (Roger Sayle) CIF: Extract charges (Kirill Okhotnikov) CIF: Improved support for space-groups and symmetries (Alexandr Fonari) DL_Poly: Cell information is now read (Kirill Okhotnikov) Gaussian FCHK: Parse alpha and beta orbitals (Geoff Hutchison) Gaussian out: Extract true enthalpy of formation, quadrupole, polarizability tensor, electrostatic potential fitting points and potential values, and more (David van der Spoel) MDL Mol: Read in atom class information by default and optionally write it out (Roger Sayle) MDL Mol: Support added for ZBO, ZCH and HYD extensions (Matt Swain) MDL Mol: Implement the ...