![]() No evidence of development (changes to the source code or documentation) within the last 18 months. Note this includes all projects that were created in the last 18 months.Įvidence of some development within the last 18 months such as a minor release or bug fixes to a development branch. a new major release, the addition of new features, or substantial refinements of existing features) within the last 18 months. Activity codes were assigned as follows: Development Activity Activity codes consist of a development activity level (alphabetical) and usage activity level (numerical). Ligand Dynamics and Free Energy Calculationsįor every identified software package, we report its primary URL and software license and assign it an activity code.Please contribute edits by forking the repository and submitting a pull request. The 3D file dataset and Jmol 3D Print website will find wide use with researchers and educators seeking to 3D print chemical structures, while the scripts will be useful for programmatically converting large database collections of crystal structures into 3D printable files.ģD printing Crystallography Crystals Dataset JSmol Jmol Open data Visualization.Here we maintain an updateable catalog of open source molecular modeling software, initially taken from our paper.Įventually we will deploy a less monolithic document with additional features (such as sorting and filtering), correct citations, and a better layout. 3D file data, scripts, and the Jmol 3D Print website are provided openly to the community in an effort to promote discovery and use of 3D printable crystal structures. The 3D Print website also allows users to convert their own CIFs into 3D printable files. Further, any crystal structure (>350,000) in the COD can now be conveniently converted into 3D printable file formats using the Jmol 3D Print website created in this work. Over 30,000 crystal structures were programmatically converted into 3D printable files, allowing users to have quick access to a sizable collection of 3D printable crystal structures. Further, a searchable Jmol 3D Print website was created that allows users to both discover the 3D file dataset created in this work and create custom 3D printable files for any structure in the COD. Potential solutions to these challenges are considered and discussed. ![]() The resulting data file conversion of the 30,000 CIFs proceeded as expected, however some inconsistencies and unintended results were observed with co-crystallized structures, racemic mixtures, and structures with large counterions that led to 3D printable files not containing the desired chemical structure. To overcome this limitation, we developed a programmatic method that allows for facile conversion of thousands of crystal structures directly into 3D printable files.Ī collection of over 30,000 crystal structures in crystallographic information file (CIF) format from the Crystallography Open Database (COD) were programmatically converted into 3D printable files (VRML format) using Jmol scripting. Current manual methods of converting crystal structures into 3D printable files are time-consuming and tedious. Three-dimensional (3D) printed crystal structures are useful for chemistry teaching and research. ![]()
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