Tweak Ligand tool : choose part that rotate

[nspc]

It can very very nice to choose what part will rotate with "Tweak Ligand" tool.
A possibility can be just a key like "shift" for exemple, when we hold the key and using a turn arrow, that turn the other part.

[nspc]

There is other possible ideas if we don't want a special key. For exemple :

• Have 2 buttons "Tweak Ligand", one for each rotatable side.
• Keep 1 button "Tweak Ligand", but an other button "switch rotatable side" appear in bottom bar.

[Artoria2e5]

Can confirm that I have the same issue with the wrong part rotating. It would be nice if we could change where the "pin" (non-rotating part) sits.

[ucad]

Always have the middle of the button face the user, like the move tool does. Now the button can be behind the bond, or moves behind the bond when clicked and has to be chased.

Make the button's halves different. Now the <-> is all one piece of one color and the wrong side can be clicked, especially as it moves and gets a more end-on alignment.

[dcrwheeler]

Being able to pin the part that is binding well would be a huge time saver.

[jeff101]

Right now, when you tweak the torsions, the middle of the ligand stays fixed while the ends of the ligand
rotate. One thing that helps me is to load as a guide a solution with the ligand positioned roughly as desired.
Then I use the move tool to align the middle part of the ligand first. Then I use the tweak tool, first on torsions
near the middle of the ligand and later on torsions near the ends of the ligand. This avoids some problems.

[nspc]

An exemple video :

In this exemple, I want to turn the top part. But this is the bottom that turn. It is not easy to keep the good bonds bottom, so I have to use band, try wiggle, ect.. and it can takes lot of time.
and I have to do this for each ligand in compound library I want to test

[nspc]

I don't know if devs read our important suggestions, but it is something we really need. We lose lot of times because it is too difficult to control rotations. Only add possibility to choose the way can solve this problem. It is important to increase our productivity and test more ligands and more positions. We spent to much time on each ligand to just do a simple rotation. So most of players use recipe instead, and it is worse (because recipes are not very efficient either)

[agcohn821]

Hi nspc–thank you for your post. Yes, devs do read your important suggestions and your feedback is highly valued. Certainly don't hesitate to message me directly with suggestions and feedback.

Thank you,
Ariana

[rmoretti]

An implementation of this should now be in devprev. If you open the Tweak Ligand tool, there should now be a pin tool which pops up. You can click and drag this pin around to set the anchor atom (which atom stays fixed when you rotate the bonds).