3 papers · ranked by Valyu relevance
David Meijer, Marnix H. Medema, Justin J. J. van der Hooft
Effective visualization of small molecules is paramount in conveying concepts and results in cheminformatics. Scalable vector graphics (SVG) are preferred for creating such visualizations, as SVGs can be easily altered in post-production and exported to other formats. A wide spectrum of software applications already…
Ana M. Belenguer, Giulio I. Lampronti, Adam A. L. Michalchuk, Franziska Emmerling + 1 more
We demonstrate here using a disulfide system the first example of reversible, selective and quantitative transformation between three crystalline polymorphs by ball mill grinding. This includes the discovery of a previously unknown polymorph. Each polymorph is reproducibly obtained under well-defined neat or…
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TurtleMol is an open-source Python package that aims to help users generate large, complex molec- ular systems. In the current version, users can generate systems by filling volumes defined by basic geometric shapes (e.g. cube, sphere), or by shapes of arbitrary gemoetries defined meshes created in other software (such…