Blastermaster2.0: Difference between revisions

From DISI
Jump to navigation Jump to search
No edit summary
No edit summary
 
(36 intermediate revisions by the same user not shown)
Line 1: Line 1:
[deprecated]


== Quick start '''using gimel5''' ==
See [[blastermaster (pydock3 script)]]
 
== 0. Copy the blaster config file to your directory ==
Copy your rec.pdb and xtal-lig.pdb files to your directory. Blastermaster 2.0 will look for these in the directory in which you run it.
 
== 1. Source the BM2 environment ==
export BM2_PATH=/nfs/soft2/ian/blastermaster-2.0
source $BM2_PATH/env.sh
 
== 1. Copy the blaster config file to your directory ==
cp $BM2_PATH/blaster_config.ini .
 
== 2. Edit the config file to your specifications ==
vi blaster_config.ini
 
To enter edit-mode, press "i".
 
Make your edits.
 
When you're done, press "ESC" to exit edit-mode.
 
Press "x!" followed by "RETURN" to save your edits and exit the text editor.
== 3. Run Blastermaster 2.0 ==
blastermaster blaster_config.ini
 
== Tips for users ==
 
You can create and save multiple blaster config files with different settings so long as they have different names (e.g. blaster_config_default.ini, blaster_config_add_no_hydrogens.ini). Then it is easy to reuse the same configuration settings at a later time.
 
== For developers ==
 
Blastermaster 2.0 is built using [https://python-poetry.org/ Poetry].
 
To set up Blastermaster 2.0 on your system:
 
pip install https://<GIT_ACCESS_TOKEN>@raw.githubusercontent.com/docking-org/blastermaster-2.0/main/dist/bm2-0.1.0-py3-none-any.whl
 
If you want to allow other users to run BM2, be sure to give other users read / execute permission on your python environment. E.g.,
chmod -R 0755 .pyenv
where .pyenv houses the Python environment where BM2 is installed. [https://github.com/pyenv/pyenv Here is documentation on the Pyenv tool] for any who might be interested.
 
At least some of the blaster programs that BM2 depends on are 32-bit, so if you are installing on a 64-bit architecture then you will need to install the relevant libraries to do so:
sudo dpkg --add-architecture i386
sudo apt update -y
sudo apt install libc6:i386 libncurses5:i386 libstdc++6:i386
 
 
[[Category:blastermaster2.0]]
[[Category:active_development]]

Latest revision as of 08:16, 2 September 2022

[deprecated]

See blastermaster (pydock3 script)

Retrieved from "http://wiki.docking.org/index.php?title=Blastermaster2.0&oldid=14746"