Literature DB >> 29257869

SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript.

Daniel Probst1, Jean-Louis Reymond1.   

Abstract

Here we present SmilesDrawer, a dependency-free JavaScript component capable of both parsing and drawing SMILES-encoded molecular structures client-side, developed to be easily integrated into web projects and to display organic molecules in large numbers and fast succession. SmilesDrawer can draw structurally and stereochemically complex structures such as maitotoxin and C60 without using templates, yet has an exceptionally small computational footprint and low memory usage without the requirement for loading images or any other form of client-server communication, making it easy to integrate even in secure (intranet, firewalled) or offline applications. These features allow the rendering of thousands of molecular structure drawings on a single web page within seconds on a wide range of hardware supporting modern browsers. The source code as well as the most recent build of SmilesDrawer is available on Github ( http://doc.gdb.tools/smilesDrawer/ ). Both yarn and npm packages are also available.

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Year:  2018        PMID: 29257869     DOI: 10.1021/acs.jcim.7b00425

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN: 1549-9596            Impact factor:   4.956


  13 in total

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2.  PIKAChU: a Python-based informatics kit for analysing chemical units.

Authors:  Barbara R Terlouw; Sophie P J M Vromans; Marnix H Medema
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4.  The LOTUS initiative for open knowledge management in natural products research.

Authors:  Adriano Rutz; Maria Sorokina; Jakub Galgonek; Daniel Mietchen; Egon Willighagen; Arnaud Gaudry; James G Graham; Ralf Stephan; Roderic Page; Jiří Vondrášek; Christoph Steinbeck; Guido F Pauli; Jean-Luc Wolfender; Jonathan Bisson; Pierre-Marie Allard
Journal:  Elife       Date:  2022-05-26       Impact factor: 8.713

5.  MassSpecBlocks: a web-based tool to create building blocks and sequences of nonribosomal peptides and polyketides for tandem mass spectra analysis.

Authors:  Jan Přívratský; Jiří Novák
Journal:  J Cheminform       Date:  2021-07-07       Impact factor: 5.514

6.  DeepFrag: An Open-Source Browser App for Deep-Learning Lead Optimization.

Authors:  Harrison Green; Jacob D Durrant
Journal:  J Chem Inf Model       Date:  2021-05-24       Impact factor: 4.956

7.  Visualization of very large high-dimensional data sets as minimum spanning trees.

Authors:  Daniel Probst; Jean-Louis Reymond
Journal:  J Cheminform       Date:  2020-02-12       Impact factor: 5.514

8.  TDR Targets 6: driving drug discovery for human pathogens through intensive chemogenomic data integration.

Authors:  Lionel Urán Landaburu; Ariel J Berenstein; Santiago Videla; Parag Maru; Dhanasekaran Shanmugam; Ariel Chernomoretz; Fernán Agüero
Journal:  Nucleic Acids Res       Date:  2020-01-08       Impact factor: 16.971

9.  Pyrazolyl-pyrimidones inhibit the function of human solute carrier protein SLC11A2 (hDMT1) by metal chelation.

Authors:  Marion Poirier; Jonai Pujol-Giménez; Cristina Manatschal; Sven Bühlmann; Ahmed Embaby; Sacha Javor; Matthias A Hediger; Jean-Louis Reymond
Journal:  RSC Med Chem       Date:  2020-06-02

10.  MBLinhibitors.com, a Website Resource Offering Information and Expertise for the Continued Development of Metallo--Lactamase Inhibitors.

Authors:  Zishuo Cheng; Caitlyn A Thomas; Adam R Joyner; Robert L Kimble; Aidan M Sturgill; Nhu-Y Tran; Maya R Vulcan; Spencer A Klinsky; Diego J Orea; Cody R Platt; Fanpu Cao; Bo Li; Qilin Yang; Cole J Yurkiewicz; Walter Fast; Michael W Crowder
Journal:  Biomolecules       Date:  2020-03-16
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