Editing Molecules

Modifying molecular structures is a central part of computational chemistry.

Conventional Molecular Editing

Editing molecular structures can often be a difficult and time-consuming task. It can difficult to draw complex molecular structures in the correct geometry while looking at a screen, and many 3D editing programs lack intuitive tools for adjusting geometric coordinates or aligning structures. As a result, many scientists become frustrated with computational chemistry before even submitting their first calculation!

Molecular Editing with Rowan

Rowan's web-based molecular editor makes drawing molecules simple and convenient. Initial structures can be loaded in from a variety of file formats, including SMILES strings, minimizing the amount of tedious filetype conversions required by end users. Rowan's editor can also be conveniently accessed from any molecule submission page.

Dasatinib in the molecular editor

The molecular editor features lots of useful capabilities to make editing straighforward, including:

• Simple functions for editing interatomic distances, angles, and dihedrals
• Support for the entire periodic table
• Undo and redo buttons
• An extensive fragment library, and advanced fragment-adding algorithms to prevent clashes
• Buttons for adding or removing hydrogens, and intelligent hydrogen-modification behavior upon deletion
• Automatic dihedral optimization at the click of a button
• Different selection modes, including "click," "rectangle," and "lasso"

Rowan's molecule editor follows established best practices for molecular representation and display, including standard atom coloring and bond representations, and all elements are rendered in vector format to ensure that graphics are natively publication-quality.

Editing the structure of n-butyllithium