All filetypes are interchangable due to three easy to use converting options: the built-in conversion via the pencil icon the Compound Converter tool described in the Tools section the automatic conversion each tool offers Getting Started The easiest way to get the ChemicalToolBox up and running ...
2D molecular structures into their 3D representations. CORINA, Cobra, Alcogen, Chem-X, Molgeo, and Converter (cf. Sadowski56for the respective references) are programs capable of automated structure data conversion. To give a sense of high speed, CORINA, developed by Gesteiger’s group,58proces...
R-groupConverts the atom to an R-group with the given number (only numerical characters are allowed). The maximum index is 32767. This atom can be used to describe an unknown or unspecified molecule part or to draw an R-group query or Markush structure. ...
structure checker button advanced structure checker button calculate molweight and generate smiles get current user simple chemicalterms evaluator edit molecule button tanimotomultiple execute permanent query based on its name open existing view in the same datatree export selection to file generate random...
additional metadata such as SMILES strings representing the content of structure diagrams and OSCAR3 data markup to describe identified spectra. Finally, reactions are extracted from these semantically enhanced documents using ChemicalTagger and are converted to CML. The overall workflow is depicted in ...
1. Introduction Chemists have spent substantial time on repetitive experimental tasks, such as the syn- thesis of organic compounds, optimization of process parameters, and molecular structure identification. To some extent, these tedious tasks limit the creativity of chemists. As green chemistry ...