NWChem: Extract info on MEP(IRC), NEB and quadrupole moments (Dmitriy Fomichev) NWChem: Support sequential calculations by optionally overwriting earlier ones (Dmitriy Fomichev) MOPAC: Read z-matrix data and parse (and prefer) ESP charges (Geoff Hutchison) Mol2: Option to read UCSF Dock scores (Maciej Wójcikowski) MmCIF: Support for atom occupancy and atom_type (Kirill Okhotnikov) MmCIF: Improved mmCIF reading (Patrick Fuller) MDL SDF: Option to write out an ASCII depiction as a property (Noel O'Boyle) MDL Mol: Implement the MDL valence model on reading (Roger Sayle) MDL Mol: Support added for ZBO, ZCH and HYD extensions (Matt Swain) MDL Mol: Read in atom class information by default and optionally write it out (Roger Sayle) Gaussian out: Extract true enthalpy of formation, quadrupole, polarizability tensor, electrostatic potential fitting points and potential values, and more (David van der Spoel) Gaussian FCHK: Parse alpha and beta orbitals (Geoff Hutchison) car files (kartlee)ĬIF: Improved support for space-groups and symmetries (Alexandr Fonari)ĭL_Poly: Cell information is now read (Kirill Okhotnikov) Turbomole AOFORCE output (read only) (Mathias Laurin)Ī representation of the VDW surface as a point cloud (write only) (Matt Harvey)ĪutoDock PDBQT: Options to preserve hydrogens and/or atom names (Matt Harvey)ĬAR: Improved space group support in. STL 3D-printing format (write only) (Matt Harvey) Smiley parser for parsing SMILES according to the OpenSMILES specification (read only) (Tim Vandermeersch) Siesta output files (read only) (Patrick Avery) Painter format for custom 2D depictions (write only) (Noel O'Boyle) ORCA-AICCM's extended XYZ format (read/write) (Dagmar Lenk) ORCA output files (read only) and ORCA input files (write only) (Dagmar Lenk) The format used by the CONTFF and POSFF files in MDFF (read/write) (Kirill Okhotnikov) LPMD's atomic configuration file (read/write) (Joaquin Peralta) JSON format used by PubChem (read/write) (Matt Swain) JSON format used by ChemDoodle (read/write) (Matt Swain)
CHEMDOODLE TIDY UPDATE
ChemDoodle 3D also offers integration with various third-party platforms and databases such as Twitter, PubChem, ChemSpider, and more.A major new update to OpenBabel has been released, version 2.4.0 is a significant change and is highly recommended.ĭALTON output files (read only) and DALTON input files (read/write) (Casper Steinmann)
CHEMDOODLE TIDY SOFTWARE
The software lets instructors generate multiple surface types and color functions for atoms, including Van der Waals, solvent accessible surfaces (SAS), and solvent excluded surfaces (SES). ChemDoodle 2D includes various drawing tools, which enables individuals to tag bonds or atoms, auto-layout attributes, perform structure cleaning, and create custom elemental color sets. Users can also add transparency effects on models and visualize objects with or without back faces. Teachers can interact with models in real-time, generate relevant 3D coordinates, and prepare partial and complete chemical structures for display. The application’s 3D graphics engine allows mentors to render text and show atom labels with required font, size, and color. Features include gamma correction, parallel processing, atom typing, file saving preferences, and predefined templates. ChemDoodle is a web-based and on-premise chemical drawing and publishing software, which helps educational institutions build 2D and 3D molecular structures for demonstration purposes.