TLDR

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.