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collexport [2013/01/13 23:53]
sanmark
collexport [2013/10/10 17:56] (current)
flack
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 Collections can be exported in [[http://​accelrys.com/​products/​informatics/​cheminformatics/​ctfile-formats/​no-fee.php|SDF]],​ [[http://​www.inchi-trust.org/​inchi|InChI]],​ [[http://​www.daylight.com/​dayhtml/​doc/​theory/​theory.smiles.html|SMILES]],​ [[http://​www.inchi-trust.org/​inchi|InChIKey]] and mcule ID formats, by clicking on the “Export” button when the actual collection is displayed. While SDF preserves 2D or 3D coordinates,​ InChI and SMILES formats will lose this information. SMILES strings will preserve stereochemical parities only. Collections can be exported in [[http://​accelrys.com/​products/​informatics/​cheminformatics/​ctfile-formats/​no-fee.php|SDF]],​ [[http://​www.inchi-trust.org/​inchi|InChI]],​ [[http://​www.daylight.com/​dayhtml/​doc/​theory/​theory.smiles.html|SMILES]],​ [[http://​www.inchi-trust.org/​inchi|InChIKey]] and mcule ID formats, by clicking on the “Export” button when the actual collection is displayed. While SDF preserves 2D or 3D coordinates,​ InChI and SMILES formats will lose this information. SMILES strings will preserve stereochemical parities only.
  
-After selecting the appropriate format, click on “Generate file” (on the right). If SDF format was selected, a window will be displayed, where different properties can be selected, which will then appear in the exported file among the Data Items. Mcule ID is always added to make sure you can come back with an appropriate ID list and continue working at [[https://​mcule.com|mcule.com]]. All files can be downloaded in .gz (gzip) compressed format by clicking on the “Download” link. Gzip files can be decompressed by most archiver programs.+After selecting the appropriate format, click on “Generate file” (on the right). If SDF format was selected, a window will be displayed, where different properties can be selected, which will then appear in the exported file among the Data Items. Mcule ID is always added to make sure you can come back with an appropriate ID list and continue working at [[https://​mcule.com/|mcule.com]]. All files can be downloaded in .gz (gzip) compressed format by clicking on the “Download” link. Gzip files can be decompressed by most archiver programs.
collexport.txt · Last modified: 2013/10/10 17:56 by flack