molsKetch

Science

Source (link to git-repo or to original if based on someone elses unmodified work): Add the source-code for this project on opencode.net

0
5.0
Available as/for: -
Description:

molsKetch is a program for drawing molecular structures, in the spirit of Chemsketch and xdrawchem, for all platforms supported by Qt 4. As for now it supports drawing a basic carbon skeleton, adding hetero atoms and charge and different types of bonds. The resulting structure can be exported to all formats supported by the OpenBabel library and can also be exported as SVG or bitmap. For a full overview of the features see below.

This application is the result of a project for school (as well as my first Qt application). The goal of the project was to design a proof-of-concept tool for drawing molecular structures quick and easily, without sacrificing the quality of the resulting images. There is still much room for improvement, but it should be quite useful already. So you're free to give it a try.

Some of the features of molsKetch:
creating regular and consistent bonds easily with tools as a dynamic grid and magnetic atoms
open, save and import in all formats supported by the OpenBabel(tm) library
export to Scalable Vector Graphics (SVG) and a number of common used bitmap formats
print and export your document to PDF
realign atoms automatically
intelligent addition/removal of hydrogen atoms
real time information about the molecule, like charge and weight
built-in library for quick access to regularly used molecules and functional groups
Last changelog:

12 years ago

20080926

Helium alpha
fixed crash when trying to remove nonexisting custom molecule
file extension are now added on saving
added option to add/remove single implicit hydrogens
added 2D rotating
rudimentary support for 3D rotation
improved periodic table
improved settings dialog
save position of dock widgets
remember last accessed path
support for i18n
fixed bug on loading/saving CML files
added a panel to the toolbox to directly change the draw options
support for changing the font of the atom symbols
support for changing the bond width
added an autosave feature
there is now an initial version of a KPart of the molsKetch drawing widget available

Deuterium
added support for OpenBabel under Windows
switched to cmake as build system
you can now use left click to delete items in the document
loaded/imported files are now splitted in separate molecules
made hinting less intrusive
made charge changes undoable
made scrolling on the document zoom to the cursor position (thanks to Vladimir Zima for the suggestion)
made the element selector look like a periodic table (thanks to Carsten Niehaus for the suggestion)
updated the element data
added bug report menu entry
updated some of the shortcuts
clean up of the code and added apidox (thanks to Carsten Niehaus)
fixed some crashes on closing/opening a new document
lots of other fixes

Hydrogen
Initial release
Disabled load/save in the Windows release for now, due to problems with linking OpenBabel

stoehr

13 years ago

This is the best chem sketch drawing program I've used!

OK here and there are a few missing features but this program is new. And for the second release it is very stable and usable.

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ideefixe

14 years ago

Thank you for the program! you are doing a nice job!

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ijon45

14 years ago

I like the nice drawing and that circle tool to choose angle between bonds. Three suggestions.

-The program should have the ability to use drawing settings from most popular chemical journals, otherwise it would be nearly useless. This is a really important thing and ANY free software chemical drawing program implements it.

-3D molecules should be handled with tracball rotation. Look at the way bkchem does it.

-It could be possible to strip the drawing code into a library ? It would be great for KDE4-edu chemical stuff.

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C

sciurus

14 years ago

Thanks for the suggestions.

3D rotating and different drawing styles are planned for Helium or Lithium.

I think extracting the drawing code in the current state is a little difficult, but I'll keep it in mind. It would be a waste if only molsKetch could use it...

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12 years ago

20080926

Helium alpha
fixed crash when trying to remove nonexisting custom molecule
file extension are now added on saving
added option to add/remove single implicit hydrogens
added 2D rotating
rudimentary support for 3D rotation
improved periodic table
improved settings dialog
save position of dock widgets
remember last accessed path
support for i18n
fixed bug on loading/saving CML files
added a panel to the toolbox to directly change the draw options
support for changing the font of the atom symbols
support for changing the bond width
added an autosave feature
there is now an initial version of a KPart of the molsKetch drawing widget available

Deuterium
added support for OpenBabel under Windows
switched to cmake as build system
you can now use left click to delete items in the document
loaded/imported files are now splitted in separate molecules
made hinting less intrusive
made charge changes undoable
made scrolling on the document zoom to the cursor position (thanks to Vladimir Zima for the suggestion)
made the element selector look like a periodic table (thanks to Carsten Niehaus for the suggestion)
updated the element data
added bug report menu entry
updated some of the shortcuts
clean up of the code and added apidox (thanks to Carsten Niehaus)
fixed some crashes on closing/opening a new document
lots of other fixes

Hydrogen
Initial release
Disabled load/save in the Windows release for now, due to problems with linking OpenBabel

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