#Line structure chemistry calculator full#
#Line structure chemistry calculator license#

The Model menu contains some general functions for the 3D model.

Superstructure search: search for compounds with the current structure as superset.

Substructure search: search for compounds with the current structure as subset.

Similarity search: search for compounds with a similar structural formula.

These functions allow you to perform some advanced searches through the PubChem database using the structural formula from the sketcher. This redirects you to the web-page for the current 3D model on the website of its source database (except when the model is resolved using the Chemical Identifier Resolver) Advanced search This shows a new layer where you can view molecular spectra of the current structural formula (loaded from the Sketcher) More details are covered in the Spectroscopy chapter. This collects and displays information about the structural formula.

CIF file: exports a Crystallographic Information File from the 3D model (crystal structures).

PDB file: exports a Protein Data Bank file from the 3D model (macromolecules).

MOL file: exports a MDL Molfile from the 3D model (common molecules).3D model image: model snapshot (PNG, alpha channel in Glmol and ChemDoodle).Structural formula image: sketcher snapshot (PNG with alpha channel).You can also copy the URL from the address bar in order to link to the current structure. Note that the linked structure is the one which is currently displayed in the model window. You can embed a specific compound, macromolecule or crystal using the provided URL or HTML code. The Tools menu contains several utility functions which are listed below. You can use the element to create new atoms or modify existing atoms. In this toolbar you can select from a number of elements, you can also pick an element from the periodic table using the last button. Charge: increment (+) or decrement (-) the charge of atoms.Fragments: pick one of the fragments (benzene, cyclopropane, etc.) and add fragments.Bonds: pick one of the bond types (single, double, triple, up, down) and add or modify bonds.2D to 3D: converts the structural formula into a 3D model.Clean: cleans the structural formula using an external service.

#Line structure chemistry calculator full#

Full mode: displays all C and H atoms instead of skeletal display.

Color mode: display atoms and bonds using colors.

Lasso select: select atoms and bonds by drawing a freehand selection area.

Rectangle select: select atoms and bonds using a rectangular selection area.

Drag: move the entire molecule (you can already use the left mouse button for this).

Each tool has different behavior for the right mouse button: You can delete the selection using the DEL key or using the eraser tool. If you have selected a separate fragment, you can rotate it by dragging an atom in the selection. You can add/remove atoms and bonds to the selection by clicking them.

Selection tools: all these tool can be used to drag the current selection or individual atoms and bonds.

Undo/redo: undo or redo your recent changes.

Eraser: erase atoms, bonds or the current selection.

Once you’ve drawn a molecule, you can click the 2D to 3D button to convert the molecule into a 3D model which is then displayed in the viewer. The structural formula editor is surround by three toolbars which contain the tools you can use in the editor. MolView consists of two main parts, a structural formula editor and a 3D model viewer.

#Line structure chemistry calculator license#

NIST Chemistry WebBook (~30.000 spectra)Ĭopyright © 2014, 2015 Herman Bergwerf License.Crystallography Open Database (~300.000 crystals).The PubChem Project (~51 million compounds).RCSB Protein Data Bank (~100.000 macromolecules).ChemDoodle Web Components v6.0.1: 3D render engine and spectrum display.Ketcher: Chemical 2D data reader/writer.The Virtual Model Kit has been a source of inspiration for the birth of this project. This web application is built on top of the JavaScript libraries and online services listed below. You can use MolView to search through different scientific databases including compound databases, protein databases and spectral databases, and view records from these databases as interactive visualizations using WebGL and HTML5 technologies. MolView is an intuitive, Open-Source web-application to make science and education more awesome! MolView is mainly intended as web-based data visualization platform.