User:Wayne Decatur/Code for Molecular Structure and Visualization Work: Difference between revisions
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** a python program that fixes Spartan'08 output files in so-called PDB format, converting them to be true PDB format. The fixed files can then easily be used in Jmol. | ** a python program that fixes Spartan'08 output files in so-called PDB format, converting them to be true PDB format. The fixed files can then easily be used in Jmol. | ||
** A webserver version of this is is running [http://fomightez.pythonanywhere.com/spartan_fixer/ here]. You can enter your data and have it analyzed without needing to download anything. | ** A webserver version of this is is running [http://fomightez.pythonanywhere.com/spartan_fixer/ here]. You can enter your data and have it analyzed without needing to download anything. | ||
* [https://github.com/fomightez/structurework/blob/master/python_scripts/multiple_model_PDB_file_splitter.py multiple_model_PDB_file_splitter.py] | |||
** It takes a multiple model PDB file and splits up the models to produce as output each of the models as a separate PDB file. | |||
**You specify the structure file when you call the program. | |||
* [https://github.com/fomightez/structurework/blob/master/python_scripts/super_basic_multiple_model_PDB_file_splitter.py super_basic_multiple_model_PDB_file_splitter.py] | * [https://github.com/fomightez/structurework/blob/master/python_scripts/super_basic_multiple_model_PDB_file_splitter.py super_basic_multiple_model_PDB_file_splitter.py] | ||
** A very basic multiple model PDB file splitting script written in Python. | ** A very basic multiple model PDB file splitting script written in Python. | ||
** It takes a multiple model PDB file and splits up the models to produce as output each of the models as a separate PDB file. | ** It takes a multiple model PDB file and splits up the models to produce as output each of the models as a separate PDB file. | ||
** This basic version requires you to paste the complete PDB file text into the script before you run it. | ** This basic version requires you to paste the complete PDB file text into the script before you run it. I put this out here in case it helps anyone understand what is going on; it was inspired by code [here http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/Split_NMR-style_multiple_model_pdb_files_into_individual_models ] | ||
* [https://github.com/fomightez/structurework/tree/master/python_scripts Wayne Decatur's Python Scripts for Molecular Structure Analysis] | * [https://github.com/fomightez/structurework/tree/master/python_scripts Wayne Decatur's Python Scripts for Molecular Structure Analysis] | ||
