Introduction and Background ChemDoodle Web Components are pure javascript objects derived from ChemDoodle™ to solve common chemistry related tasks on the web. These components are powerful,
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The InChi group are running a short survey to find out more about the use. It would be really helpful if you have 2-3 mins
ChemDraw available from Cambridgesoft has long been the perhaps the preferred package for drawing chemical structures for publication quality graphics, it also has been used as the
DataWarrior is a data analysis tool that understands chemistry, it provides an efficient way to search, sort and analyse structure-activity data. DataWarrior was developed at Actelion
alvaDesc is a desktop tool for the calculation of a wide range of molecular descriptors and a number of molecular fingerprints from https://www.alvascience.com. alvaDesc can be
When working with multiple data sets of molecules, particularly if combining them from multiple sources, one of the most common tasks is removal of duplicates.
A recent publication described BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification DOI. There are a number of tools that predict
Whilst the Mac has an increasing share of the Biology or Physics desktop, expansion in Chemistry has been limited due to the availability of key
I’m regularly handling very large files containing millions for chemical structures and whilst BBEdit is my usual tool for editing text files in practice it