taxane_nmr /

Filename Size Date modified Message
nmr
taxane_nmr
207 B
paging on browse page and add name search. Also stopped tracking svg and xlsx files.
1.1 KB
added unmatched peaks tables to results.
900 B
better documentation
2.3 KB
added InChI to records. Added multiple masses and formulas to search. Mixture scoring function to search.
1.5 KB
paging on browse page and add name search. Also stopped tracking svg and xlsx files.
961 B
added scripts to add species to excel files, and update the database wiht new records
653 B
modified bootstrap theme. Wrote sql to tsv exporter
2.6 MB
paging on browse page and add name search. Also stopped tracking svg and xlsx files.
499 B
modified bootstrap theme. Wrote sql to tsv exporter
147 B
added generate_secret_key.py
6.8 KB
paging on browse page and add name search. Also stopped tracking svg and xlsx files.
253 B
initial commit
3.5 KB
updated linux instructions, removed extraneous imports
60.7 KB
paging on browse page and add name search. Also stopped tracking svg and xlsx files.
5.8 KB
zeromq for running a task queue
4.7 KB
better documentation
4.9 KB
paging on browse page and add name search. Also stopped tracking svg and xlsx files.
Django app Dependencies:
pyzmq 14.1.0 (zmq version 4.0.4)
django 1.6.x
numpy
pandas
xlrd
openpyxl 1.8.2

utility scripts:
process_molfiles.py: generates images and InChI and SMILES strings from molfiles. Relies on ChemAxon molconvert. Also relies on ChemDraw
dump_sql_to_tsv.py: Reads the database and dumps its contents to a
generate_secret_key.py: generates a random secret key for you to paste into your taxane_nmr/settings.py file.
make_db.py: reads excel files and adds their contents to the database.

Custom management commands:
execute_query: deprecated, don't use this
initialize_query_server: Starts a zmq server to accept and run database queries
kill_query_server: kills the active query server. Using this command allows you to kill only the query server without having to restart the webserver.
submit_nmr_query: connects to the query server and sends it a query ID to put in its queue.