Browser cheminformatics: WebMolKit & MolPress now public

webmolkit_publicAs promised in a string of previous posts, the two projects WebMolKit and MolPress are now public on GitHub. They can both be considered rough around the edges with no kind of onboarding to speak of, but they are no longer hiding behind closed doors.


MolPress: embedding reactions & tabulated quantity data

molpress_rxn0The last two posts introduced molecules and collections being embedded into a WordPress document. Now the range of datatypes has been extended to include reactions, which can be rendered as schemes – or tabular forms indicating all of the components that go into a multistep reaction, with associated stoichiometry and quantity information. Continue reading

MolPress: collections of structures & data

molpress_collection1The previous post introduced the insertion of molecules into a WordPress document. Now the plugin goes one further: collections of data – either simple tables of structures, text & numbers, or higher order datasets like scaffold breakdowns – can now be inserted into a blogpost. As with molecular structures, the prevailing philosophy is to have the data encoded in machine readable format and dynamically converted into something visual at the time of presentation. Continue reading