Ein Fehler ist aufgetreten. Sieh dir dieses Video auf www.youtube.com an oder aktiviere JavaScript, falls es in deinem Browser deaktiviert sein sollte. If you’re involved a software project of any scale, you face the problem of collecting and acting on the numerous bugs, chores, and feature requests relating to it - and doing so in a way that promotes team collaboration.
Chemistry poses many unique information technology challenges - one of the most important comes from the need to support its graphical language for chemical structures. A chemical structure editor plays the pivotal role of allowing a chemist to communicate with a cheminformatics back-end using this graphical language.
ChemWriter 2 was recently introduced as a plugin-free chemical structure editor for the Web and touch devices. So far the only people to see the new ChemWriter in action have been those I’ve spoken with at in-person events (seen via my iPad) and the ChemWriter developers. To create ChemWriter 2, we’ve abandoned Java, applets, and browser plugins altogether.
The continuing legal battle between ACS and Leadscope is more than just a longwinded courtroom drama. The documents this case is forcing into the public record raise serious questions about the behavior of ACS, the world’s largest scientific organization, and Chemical Abstracts Service (CAS), its largest source of revenue and a giant in the world of scientific informatics.
The Ohio Supreme Court recently announced that it will hear an appeal brought by the ACS in its long-running legal conflict with Leadscope. Given the lengthy and complex path this case taken, I thought it might be useful to summarize in one place how ACS and Leadscope got to this point.
Note: the same functionality described in this article is now available on Google Spreadsheets. Chemical databases often start as a list of names or Chemical Abstracts Service (CAS) Registry numbers contained in an Excel spreadsheet. But as more and more expectations get placed on these ad hoc datasets, a point inevitably comes when the assignment of chemical structures becomes necessary.
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After screening a panel of substances for activity, one of the most important questions to answer revolves around the relative synthetic accessibility of the most interesting hits. Synthetic accessibility is critical in both re-synthesis of hits and in preparing analogs around a hit of interest.
KNIME is a graphical programming environment that many are considering for use in cheminformatics. One of the limitations of KNIME at the present is its relative lack of low-level cheminforamtics software components (nodes) compared to Pipeline Pilot, for example. Previous articles have introduced KNIME as a tool for cheminformatics and outlined a method for creating a KNIME node developer environment.
