TLDR: Difference between revisions
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== Build3D == | == Build3D == | ||
Works | Works | ||
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== Covalent == | == Covalent == |
Revision as of 21:57, 2 April 2018
Blaster18 is the new interface to molecular docking on the web. There are a number of functions under development. Here we list the functions you can currently use, with usage notes.
Analog
Not working yet.
Blaster
works. (equivalent of blastermaster.py)
Build3D
Works
Covalent
Works with special cases only. Nearly ready to use. If interested, ask jji for assistance.
Cluster
Works.
Dude
Nearly ready to use. Awaiting advice from Reed
Libanalysis
Not working yet
Reaction
Works at a basic level, with minor caveats.
- need to handle mwt and logP cutoff parametrically.
- needs work to handle millions of molecules
- needs work to connect to reagents, reactions and schemes
Report2d
Not working yet
ZINCbatch
Not working yet
starting the server in single-threaded mode
source /mnt/nfs/work/chinzo/Projects/BlasterX_supritha/venv/bin/activate python code/DOCKBlaster/autoapp.py
Supported field types
For now, the model accepts "text_box", "check_box", "drop_down" , "radio_button", and so on
If "type" is "text_box", it can contain a text or number with a min and a max range. If there is a min and a max range, then they have to be mentioned as "value_type": "number", "value_range": {"min_value": 0.1,"max_value": 0.99} as in parameters.json for cluster. If "type" is "text_box" and "value_type" is "text", then it is a normal text box with no range or validations. 6. Every input mentioned under the key "inputs" has a field called "file_name", which the name by which the input file uploaded/filled by the user gets stored in the file system at /nfs/ex7/blaster/jobs/JobID%10/Jobname_jobID folder.
7. Every job type has a "job_output" field, which currently stores an empty results.txt file which can be modified to do another action later. For now, the inputs uploaded, and the output file name specified by the user gets stored in the file system under the path that I mentioned in point 6.