Blastermaster2.0: Difference between revisions

Latest revision as of 08:16, 2 September 2022

[deprecated]

See blastermaster (pydock3 script)

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+[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. Copy the blaster config file to your directory ==
- export BM2_PATH=/nfs/soft2/ian/blastermaster-2.0
- 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 ==
- bash /nfs/soft2/ian/bm2.sh 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
-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]]

Blastermaster2.0: Difference between revisions

Latest revision as of 08:16, 2 September 2022

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