Exact(15)
The quality of the programmatically converted 3D printable crystal data is satisfactory.
The NIH 3D Print Exchange web tool and Cif2VRML application have greatly advanced the process and efficiency of creating 3D printable crystal structures.
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.
In this article, we report our progress to overcome the current limitations with 3D printable crystal structures; that is, the lack of programmatic multiple file conversion methods.
Until such a method is developed, it will be necessary for the community to help manually curate 3D printable crystal structure data.
While removal of counter ions and solvent molecules can be readily achieved with cheminformatics toolkits [21 23], this procedure has not yet been applied in the preparation of small molecule and extended solid 3D printable crystal structure files.
Similar(45)
Looking toward the future, we reiterate, that the ideal solution to programmatically convert crystal structures into 3D printable files may be to produce separate 3D printable files for each molecule/extended solid in the CIF file so that no loss of structural representation occurs and users can select the structure of interest to 3D print.
Current manual methods of converting crystal structures into 3D printable files are time-consuming and tedious.
Programmatic processing of crystal structures into 3D printable files presents several challenges.
The NIH 3D Print Exchange web tool uses Chimera [12] and Blender [19] scripts that automatically process crystal structures into 3D printable files.
We used a Jmol [11, 20] script to programmatically convert over 30,000 crystal structures into 3D printable files.
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