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Automatic scaling of structures with fixed bond lengths
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Joshua

Joined: 12 Feb 2015
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Link to postPosted: Thu Nov 10, 2016 11:58 pmPost subject: Automatic scaling of structures with fixed bond lengths Reply with quote

Feature request: JChem4Excel has come a long way over the years. As a a former user of ISIS4Excel I have been very pleased with how much extra functionality JChem brings to the table. However, one feature of the old ISIS4Excel that JChem hasn't been able to match is the "proper" and professional scaling of structures within cells. Currently JChem allows 2 display modes:

  1. expand/shrink structures to fill their respective cells -- this works fine for day-to-day work, but is not acceptable for presentation since it looks amateurish to have each structure drawn on a separate scale. (e.g. put a hydrogen atom in a cell next to taxol and you'll observe that the hydrogen atom is the same size as taxol -- which isn't a professional presentation of those two structures)
  2. Use a pre-defined, fixed bond length (set in the options panel) -- this fixes the issue above. However, when you add or remove a structure from your worksheet the optimal bond length changes and this requires constant, manual tweaking of the display parameters in the options panel every time to add or remove a structure from your worksheet. For example, if you add a large structure to your worksheet, then the structure will overflow from the cell since the fixed bond length is too large -- you will need to manually reduce the bond length in the options to get the new structure to fit in the cell.

The solution to this (as was implemented in ISIS4Excel) is to have a display mode where all structures on a worksheet conform to a fixed bond length/font size, however those fixed parameters are dynamically selected based on the largest structure on the worksheet. Every time a structure is added, deleted, hidden or shown, the optimal bond length setting is re-calculated based on the current largest visible structure.

Akos
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Joined: 09 Mar 2007
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Link to postPosted: Fri Nov 11, 2016 4:09 pmPost subject: Reply with quote

Hi Joshua,

Thank you for your feature suggestion! It is really a good one, and actually we were considering this to implement, but currently there are several other tasks having higher priority in our backlog. In addition, there are a few technical issues with the implementation related to larger set of compounds or dynamic resize during the change of column width (or row height in case of a horizontally longer structure), etc.

Anyway, thank you for your feedback; we will keep you updated related to this feature.

Best regards,

Akos

Joshua

Joined: 12 Feb 2015
Posts: 29

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Link to postPosted: Fri Nov 11, 2016 5:20 pmPost subject: Reply with quote

Thanks for the reply Akos. In thinking about this new feature please consider:

  1. This display mode could be implemented as a third option to the existing two -- so those people working with huge numbers of structures per sheet can use one of the other 2 display modes for their purposes.
  2. The "proper" and professional display of structures is something that is very important to the management-types within organizations and these are the people with control of the $$. Twice I have had proposals involving JChem4Excel declined by management because they weren't happy with how the structures look. Their argument is that if you are going to commit money for software and support, pick a solution that can automatically handle drawing structures in a presentable format.

Food for thought.

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