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10.1186/s13321-017-0225-z http://scihub22266oqcxt.onion/10.1186/s13321-017-0225-z C5462667/?report=reader!5462667!29086048     free     free     free Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Cheminform 2017 ; 9 (ä): ä Nephropedia Template TP {{tp|p=29086048|t=2017. An algorithm to identify functional groups in organic molecules |pdf=|usr=}}{{29086048}} gab.com Text An algorithm to identify functional groups in organic molecules JO: J Cheminform http://www.kidney.de/pget.php?&tw=1&pmid=29086048 #FOAvip Background: The concept of functional groups forms a basis of organic chemistry, medicinal chemistry, toxicity assessment, spectroscopy and also chemical nomenclature. All current software systems to identify functional groups are based on a predefined list of substructures. We are not aware of any program that can identify all functional groups in a molecule automatically. The algorithm presented in this article is an attempt to solve this scientific challenge. Results: An algorithm to identify functional groups in a molecule based on iterative marching through its atoms is described. The procedure is illustrated by extracting functional groups from the bioactive portion of the ChEMBL database, resulting in identification of 3080 unique functional groups. Conclusions: A new algorithm to identify all functional groups in organic molecules is presented. The algorithm is relatively simple and full details with examples are provided, therefore implementation in any cheminformatics toolkit should be relatively easy. The new method allows the analysis of functional groups in large chemical databases in a way that was not possible using previous approaches.Graphical abstract. Electronic supplementary material: The online version of this article (doi:10.1186/s13321-017-0225-z) contains supplementary material, which is available to authorized users. Twit Text FOAVip An algorithm to identify functional groups in organic molecules ????J Cheminform http://www.kidney.de/pget.php?&tw=1&pmid=29086048 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=29086048 #FOAvip English Wikipedia <ref>{{Cite pmid|29086048}}</ref> An algorithm to identify functional groups in organic molecules #MMPMID29086048 Ertl P J Cheminform 2017[]; 9 (ä): ä PMID29086048show ga Background: The concept of functional groups forms a basis of organic chemistry, medicinal chemistry, toxicity assessment, spectroscopy and also chemical nomenclature. All current software systems to identify functional groups are based on a predefined list of substructures. We are not aware of any program that can identify all functional groups in a molecule automatically. The algorithm presented in this article is an attempt to solve this scientific challenge. Results: An algorithm to identify functional groups in a molecule based on iterative marching through its atoms is described. The procedure is illustrated by extracting functional groups from the bioactive portion of the ChEMBL database, resulting in identification of 3080 unique functional groups. Conclusions: A new algorithm to identify all functional groups in organic molecules is presented. The algorithm is relatively simple and full details with examples are provided, therefore implementation in any cheminformatics toolkit should be relatively easy. The new method allows the analysis of functional groups in large chemical databases in a way that was not possible using previous approaches.Graphical abstract. Electronic supplementary material: The online version of this article (doi:10.1186/s13321-017-0225-z) contains supplementary material, which is available to authorized users. äAn algorithm to identify functional groups in organic molecules (epmc).pdf DeepDyve Pubget Overpricing