Merge Structures

In MarvinSKetch, it is possible to merge two already drawn molecules in a few steps.

To merge two already drawn molecules, follow the steps below.

  1. Select Assign Atoms from the Structure > Directed Merge submenu or from the 3D Editing toolbar.

  2. Click and drag the arrow from the atom of the substituent to the template molecule. The arrow is numbered.

  3. Repeat the process (the Assign Atoms action is still active, no need to re-select the command) once ore twice to define more merging points.

  4. Merge the molecules by selecting the Merge command from the Structure > Directed Merge submenu or from the 3D Editing toolbar.

As the merging points in both the template and the substituent molecules (1, 2, or 3 pairs of them) are assigned, the template coordinates do not change, only the substituent is resized, rotated (in three dimensions) and moved to fit the template.

In the case of assigning 1 or 2 atom pairs, the substituent is selected after the merge and the Rotate mode is active, and you can rotate the substituent around an axis.

Atom pairs

Assigned atoms

Selected for rotation

Merge product

1 atom pair

images/download/attachments/1805955/merge_assign1.png

images/download/attachments/1805955/1_Atom_Pair_Merge.png

images/download/attachments/1805955/merge_product1.png

2 atom pairs

images/download/attachments/1805955/merge_assign2.png

images/download/attachments/1805955/2_Atom_Pairs_Merge.png

images/download/attachments/1805955/merge_product2.png

3 atom pairs

images/download/attachments/1805955/merge_assign3.png

N/A

images/download/attachments/1805955/merge_product3.png

1 Atom Pair

  • One bond: The bond is the axis.

  • Two bonds: The axis is the bisector of the angle of these bonds.

  • Three bonds: Choose the x,y, or z-axis, or define the axis by selecting two atoms.

2 Atom Pairs

The rotation axis is defined by the two connection points of the template and the substituent. Upon clicking on Merge the mouse gets in Rotation mode and the user can rotate the substituent till the desired position.

If any atom pairs fall in the merging range after the rotation, they will be merged.

If this second merge happens only on one atom pair, the substituent remains selected and is subject to a second rotation action, where the rotation axis is defined by the original and the new connection points.