2021-06-13 Labii Supports The Chemical Drawing Widgets Of Marvin JS, Kekule.js, JSME And SMILES


What is the chemical drawing software?

Chemical Drawing Software is a drawing package that is designed to be used by users to draw chemical structures, including organics, organometallic, polymers, and Markush structures. The software also includes features such as calculation of molecular properties (e.g., molecular weight, density, molar refractivity, etc. ), cleaning and viewing of 2D and 3D structures, naming of structures with fewer than 50 atoms and three rings, and predicting logP.

Labii provides users with quick visualization of molecules through basic functions on the GUI and advanced functionalities such as sprout drawing, customizable shortcuts, abbreviated groups, default and user-defined templates, and context-sensitive popup menus within the electronic lab notebooks. Currently, the widgets of Marvin JS, Kekule.js, and JSME Molecular Editor integration, as well as SMILES Drawer are supported.

The integration of these drawing widgets is simple and secure as you can use the Labii Chemical Drawing Widget (Marvin JS, Kekule.js, JSME Molecular Editor, or SMILES Drawer) to view your chemical structures. Labii also added file import functions which make the importing of *.mol, *.sdf / *.sd, *.cml, *.inchi, *.smi / *.smiles files as easy as one click.

The Labii chemical drawing widgets also come with substructure search and similarity search. Use the substructure search to return records that match to exact structure or the substructure stored in one of the Drawer widgets. Labii's substructure search enables you to return a registered chemical or the experiment that processed a reaction. To enable the structure to be searchable, the structures have to be stored with one of the chemical drawing widgets. You can also perform a similarity search with the chemical drawing widgets. Labii uses the Tanimoto coefficient for the similarity search. By default, Labii returns the results with >65% similarity.

Marvin JS is ChemAxon's novel chemical editor designed for the wider community. In this new revolutionary product, users will be provided with an intuitive and easy-to-use tool for illustrating chemical structures, reactions, and reaction mechanisms.

With Labii's integration of Marvin JS into ELN and LIMS, users can create molecular structures with Marvin JS and save them for later use. The user guide for Marvin JS can be found here.

Kekule.js focuses on providing tools for representing, drawing, editing, comparing and searching molecule structures.

JSME is a free molecule editor written in JavaScript. JSME is a direct successor of the JME Molecule Editor applet. JSME supports the drawing and editing of molecules and reactions. JSME is developed by B. Bienfait and P. Ertl and please cite the following article if you use JSME widget:

B. Bienfait and P. Ertl, JSME: a free molecule editor in JavaScript, J. Cheminformatics 5:24 (2013)

The SMILES Drawer was developed by the Reymond group to display the chemical structure of a SMILES string.

The Labii chemical drawing widgets have been designed to be user-friendly and scalable, so you can adapt them the way you like them. If you have any questions, need a bigger-sized version of a widget, or have some suggestions, please schedule a free demo with us at https://schedule.labii.com .

We would like to thank all developers that have provided their great products for free to Labii and we hope that our developer community will grow with future updates.

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