User:Wayne Decatur/Code for Molecular Structure and Visualization Work: Difference between revisions

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** a Python (2.x) 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 (2.x) 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.
** Written in Python 2.x.
* [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 2.x.
** 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.  I put this out here in case it helps anyone understand what is going on; it was inspired by code at [http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/Split_NMR-style_multiple_model_pdb_files_into_individual_models here]
* [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]
** [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.
*** Written in Python 2.x.
** [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 2.x.
*** 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.  I put this out here in case it helps anyone understand what is going on; it was inspired by code at [http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/Split_NMR-style_multiple_model_pdb_files_into_individual_models here]


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