Molecular Systems Multi Toolkit to make the work with molecular models and simulations easy.#
Install it#
conda install -c uibcdf molsysmt
Use it#
import molsysmt as msm
molecular_system = msm.convert('1BRS', selection='molecule_type=="protein"')
msm.info(molecular_system, element='molecule')
| index | name | type | n atoms | n groups | n components | chain index | entity index | entity name |
|---|---|---|---|---|---|---|---|---|
| 0 | Barnase | protein | 864 | 108 | 1 | 0 | 0 | Barnase |
| 1 | Barnase | protein | 878 | 110 | 1 | 1 | 0 | Barnase |
| 2 | Barnase | protein | 839 | 108 | 1 | 2 | 0 | Barnase |
| 3 | Barstar | protein | 693 | 87 | 2 | 3 | 1 | Barstar |
| 4 | Barstar | protein | 665 | 86 | 2 | 4 | 1 | Barstar |
| 5 | Barstar | protein | 697 | 89 | 1 | 5 | 1 | Barstar |
msm.view(molecular_system, selection='molecule_index==0', viewer='NGLView')
Citation#
Citing the Zenodo DOI of MolSysMT in addition to the scientific paper is a way to ensure that others can reproduce your results, as they will know exactly which version of the software you used.
Diego Prada-Gracia, Daniel Ibarrola-Sánchez, & Liliana M. Moreno-Vargas. (2023). uibcdf/MolSysMT: 0.8.1 (0.8.1). Zenodo. https://doi.org/10.5281/zenodo.8092688
Coming soon…