User:Wayne Decatur/Code for Molecular Structure and Visualization Work: Difference between revisions
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m add Dockerfiles I have made for molecular structure work |
m adds biopandas and atomium links |
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* [https://github.com/fomightez/cnssolve1pt21_docker Dockerfile] to build images that will compile CNSsolve 1.21. A modified version of CNS to run the scripts for XL-MS Protein assembly, that software is referred to as XL-MOD in the publication [https://www.ncbi.nlm.nih.gov/pubmed/27111507 here]. | * [https://github.com/fomightez/cnssolve1pt21_docker Dockerfile] to build images that will compile CNSsolve 1.21. A modified version of CNS to run the scripts for XL-MS Protein assembly, that software is referred to as XL-MOD in the publication [https://www.ncbi.nlm.nih.gov/pubmed/27111507 here]. | ||
* [https://github.com/fomightez/xlmod_docker Dockerfile] for a modified version of CNS to run the scripts for XL-MS Protein assembly, that software is referred to as XL-MOD in the publication [https://www.ncbi.nlm.nih.gov/pubmed/27111507 here]. | * [https://github.com/fomightez/xlmod_docker Dockerfile] for a modified version of CNS to run the scripts for XL-MS Protein assembly, that software is referred to as XL-MOD in the publication [https://www.ncbi.nlm.nih.gov/pubmed/27111507 here]. | ||
==Related Python resources by others== | |||
[atomium](https://github.com/samirelanduk/atomium) is a Python library for opening and saving .pdb, .cif and .xyz files, and presenting and manipulating the information contained within. Documentation is at https://atomium.samireland.com/ . | |||
[Biopandas](https://github.com/rasbt/biopandas) for working with molecular structures in pandas DataFrames. Documentation at http://rasbt.github.io/biopandas/. | |||
