Structure Menu

This menu provides chemical functions relating to structures like molecule cleaning, aromatization, reaction-handling, naming and more.

Clean 2D > Clean in 2D

images/download/attachments/45330816/clean2D240.png

Calculates new 2D coordinates for the molecule.

Clean 2D > Clean and Arrange in 2D

images/jira.chemaxon.com/secure/thumbnail/41404/_thumb_41404.png

Cleans the structure(s) and places them in the center of the canvas.

Clean 2D > Hydrogenize Chiral Center

images/download/attachments/45330702/clean3D24.png

Adds an explicit hydrogen atom to a chiral center having no terminal atoms when 2D cleaning is performed.

Clean 2D > Clean Wedge Bonds

 

Arranges the wedge bonds of the molecule in 2D.

Clean 3D

 

Calculates 3D coordinates for the molecule base on method set in the Preferences < 3D Options dialog.

Directed Merge > Assign Atoms

 

Chooses the atoms of the fragments to be merged.

Directed Merge > Merge

 

Merges the fragments at the atoms set.

Add > Add Explicit Hydrogens

images/download/attachments/45330681/hydrogenize24.png

Adds explicit H atoms instead of the current implicit ones. Explicit hydrogens are displayed with atoms joining its neighbor while implicit hydrogens are displayed by atom symbols only.

Add > Data

images/download/attachments/45330681/attach_data24.png

Attaches data like stoichiometry coefficient to the molecule.

Add > Absolute Stereo (CHIRAL)

images/download/attachments/45330681/absolute_stereo24.png

Sets chiral flag for the molecule.

Add > Multi-Center

 

Adds a multi-center attachment point representing a group of atoms.

Add > Position Variation Bond

images/download/attachments/45330821/markushbond24.png

Create a variable point of attachment to represent a connection point to a group of atoms.

Add > No Structure

 

Places a No Structure label on the canvas.

Remove > Explicit Hydrogens

images/download/attachments/45330681/dehydrogenize24.png

Removes explicit H atoms and increases the number of implicit hydrogens.

Remove > Data

 

Removes attached data from the molecule.

Remove > Absolute Stereo (CHIRAL)

images/download/attachments/45330681/remove_absolute_stereo24.png

Removes the chiral flag of the molecule.

Edit data

 

Changes a previously attached data like stoichiometry coefficient of the molecule.

Edit properties

 

Bond properties can be edited from this menu.

Aromatic Form > Convert to Aromatic Form

images/download/attachments/45330681/aromatize24.png

Transforms the molecule to aromatic representation using the transformation method set.

Aromatic Form > Conversion Method > Basic

 

Basic aromatization method is described here.

Aromatic Form > Conversion Method > General

 

General aromatization method is described here.

Aromatic Form > Conversion Method > Loose

 

Loose aromatization method is described here.

Aromatic Form > Convert to Kekulé Form

images/download/attachments/45330681/dearomatize24.png

Transforms the molecule to non-aromatic representation.

Group > Group

images/download/attachments/45330779/group24.png

Creates a custom Substructure Group (S-group)

Group > Frequency Variation

images/download/attachments/45330821/groupr24.png

Creates a Repeating Unit with Repetition Ranges.

Group > Merge Brackets

 

Creates a bracket that crosses two bonds.

Group > Edit Group

 

Modifies the properties of the selected group

Group > Contract Group

 

Contracts all groups to its abbreviations.

Group > Expand Group

 

Displays the full structure instead of the abbreviations.

Group > Ungroup

 

Removes all abbreviated group associations from the molecule.

Reaction > Merge Reactants

 

Merges the selected fragments to a reactant, product, or agent.

Reaction > Unmerge Reactants

 

Removes selected fragments from a previously merged reactant, product, or agent.

Mapping > Map Atoms

images/download/attachments/45330681/map_reaction24.png

Inserts map numbers of the selected atoms.

Mapping > Manual Atom Map

images/download/attachments/45330951/map4b.png

Inserts map numbers manually

Mapping > Reaction Mapping Method > Complete

 

All atoms in the reaction are mapped.

Mapping > Reaction Mapping Method > Changing

 

Only those atoms are mapped that have changing bond. Either the bond order changes, or new bond is created, or bond is deleted. Orphan and widow atoms are included.

Mapping > Reaction Mapping Method > Matching

 

Maps all matching atoms in the reaction (Daylight style mapping). A reaction atom is called matching if it is not an orphan/widow atom: it exists on both sides of the reaction.

Mapping > Unmap Atoms

images/download/attachments/45330681/unmap_reaction24.png

Removes map numbers of the selected atoms.

Attribute > R-Logic

 

Allows setting additional R-group conditions such as occurrence, rest H and if-then expressions to R-groups in the R-logic dialog window.

Place Analysis Box

 

Places the Analysis Box containing the preset calculations.

Structure to Name > Place IUPAC Name

 

Inserts IUPAC Name onto the canvas.

Structure to Name > Generate Name

images/download/attachments/45330681/structure-name24.png

Generates IUPAC and/or Traditional Name.

Name to Structure

 

Opens the Source window in IUPAC Name format, and enables you to enter directly a IUPAC Name and convert it to structure.

Markush Enumeration

 

Generates a whole or a subset of the library of a generic Markush structure.

Check Structure

images/download/attachments/45330681/check-structure24.png

Checks and corrects chemical structures. See Structure Checker in MarvinSketch for more details.

Auto Check

 

Toggles auto checking of structures while drawing.