Knowledge Base

Article ID: 408 - Last Modified:

Is it possible to define the chirality in a structure while building it?

If you are building the structure in 3D, the stereochemistry is determined by how you build the structure. If you are using the 2D Sketcher, you can use wedge and dashed bonds to specify the stereochemistry.

Building the structure does not automatically add chirality properties, however. You should be able to set chirality flags by adding properties to the Project Table for your structure when you have built it, and LigPrep will then pick them up if using the 'Retained specified chiralities' option under Stereoisomers.

Chirality properties should have titles 'Chirality #' where # is a number, and should be added as Type: String in the Add Property panel.

The property itself lists the chiral atom number first, followed by the R/S designation, then the list of attachment atoms in the appropriate order. This is described more in the LigPrep User Manual, Section 3.3.

Keywords: set chirality, properties, Maestro, building

Related Articles:

#1551: How do I change the chirality of a molecule in Maestro?

Back to Search Results

Was this information helpful?

What can we do to improve this information?


To ask a question or get help, please submit a support ticket or email us at help@schrodinger.com.
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles