Molby

• Molby Online Documents and Tutorials
• Molby Gallery
• Molby Project Page (GitHub)

Molby is a software for building molecular models on the graphic screen. It works on Mac OS X and Windows. It can import and export files for other computational chemistry softwares such as GAMESS and Gaussian. It can also edit molecules by scripts running on the built-in Ruby interpreter.

Molby is a free software, licensed under GPLv3.

When using Molby, please refer to the following article.

Toshi Nagata, "Molby - Graphical Molecular Modeling Software with Integrated Ruby Interpreter,"
Bull. Chem. Soc. Jpn. 2014, 87, 902-904. DOI:10.1246/bcsj.20140093

News

2024/07/27

Version 1.2beta1 is out.

• Win: Handling of DPI change is improved.
• In the table view, bond/angle/dihedral/improper values are shown next to the names.
• MM/MD section of the document is updated.
• Optional 'Use present bond lengths and angles' is implemented in UFF dialog.
• Menu command 'Clear MD Parameters' is implemented.
• Mouse-down behavior of MyListCtrl is improved.
• Link wxWidgets 3.2.5 instead of 3.2.0
• Project website is updated, so that the download links can be directly accessed.
• Fix license and copyright descriptions.
• Project is moved to GitHub.
• README is updated for latest status.
• Documents are updated for GPL v3.
• Support load/save of NBO info.
• MO surface display is improved.
• JANPA is integrated (experimental).
• F/F7/G/G9 orbitals are implemented (experimental).
• Ruby: call_subprocess now accepts an array of arguments, so that arguments containing spaces can be used without quotation.
• Win: closing console->molecule was causing crash. Hopefully fixed.
• Fix the horizontal scale of Show Energy window.
• Ruby: hartree_to_kcal() and similar methods are implemented.
• Psi4 import/export is implemented (experimental).
• Rotation by slider shows the rotation angle (and snap to the multiples of 15 deg).
• Handling of script menu items are improved (hopefully).
• Xcode project is updated for making release build of MolbyMacLegacy.

2023/08/08

The project is moved from OSDN.net to GitHub.

2022/09/19

Version 1.1.0 is out. From this version on, Mac application runs on 10.12 and later. For 10.6 to 10.11 users, MolbyMacLegacy.app is provided.

• Batch mode is implemented, and Molby_command is no longer provided.
• Document is now included in the application, which can be opened from 'Molby Help' menu command.
• Windows: random crash on double-clicking the document file is fixed (hopefully).
• Windows: incomprehensible errors caused by the encoding mismatch are fixed.
• CIF import is improved; newer CIFs can now be read.
• ORTEP dies with non positive-definite B. Draw isotropic atoms instead.
• Concatenate Frames command is implemented.
• GAMESS dialog: SADPOINT and IRC runtypes are now implemented.
• Copy section from GAMESS output is implemented.
• Application is now based on wxWidgets 3.2.
• Windows and Mac: high resolution display is supported.
• Behavior of the list windows (atoms, bonds, etc.) is improved.
• Ruby: API of open_auxiliary_window is changed, and it cannot have 'default' buttons any longer.
• Source codes are cleaned up so that most compiler warnings are removed.

2021/11/19

Version 1.0.2 is out.

• UFF bond length and angle parameters are now automatically set. (octahedral and square planar geometries are also taken account.)
• Editing UFF parameters sometimes caused crash. Fixed.
• Windows: Screen update is improved.

[Developers]

• Version info is updated on every build on Mac platform.
• Handling of progress dialog is improved.
• Calling subprocess is reworked.

2019/08/17

Version 1.0 is out. This is the first official release!

• About dialog is improved.
• On double-clicking and entering formula, the last input string is remembered and shown as the default input
• NO2, SO (sulfonyl) and SO3H (sulfonic acid) are now recognized as known fragments.
• More options in Create GAMESS dialog.
• Handling of the surface normals was incomplete. Fixed.
• Create MO Surface: default opacity is set to 0.8 instead of 0.6.
• Creating cube file was failing when very small electron density (<1e-100) appeared. Fixed.
• Show MO surface dialog now has 'Create Cube' button.
• A CIF file with multiple structures now can be processed (multiple documents are opened in this case)

[Mac]

• PowerPC and 32-bit intel are no longer supported. The binary is 64-bit Intel only. Minimum requirement is now 10.6.
• Fix unstable behavior on drag-and-dropping a log file on the application icon.
• On startup, re-opening the last opened documents was causing crash. Fixed.
• Fixed crash on closing a modified window with a close box.

[Windows]

• The installer now can install 64bit or 32bit version according to the OS architecture.
• Fix assertion failure on using text field in Ruby dialog.

[Embedded Ruby]

• Modal dialog caused crash sometimes on activation. Fixed (hopefully)
• from_dump was not working because String#each is no longer implemented. Fixed.
• Stop timer before showing error dialog
• In create_graphic with :poly argument, handling of the normal vectors is improved.
• Document for the Ruby extension is updated.
• export_graphic now allows specification of the width and height of the captured image.
• cubegen now accepts mo=0, which means 'arbitrary vector'

* For older updates, please see the "History" page.