Substructure searching: Difference between revisions
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(Created page with "Written by Jiankun Lyu, 2017/09/13 The hierarchy of the directories: thin_spheres_parameter_scanning----- working ...") |
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The hierarchy of the directories: | The hierarchy of the directories: | ||
substructure_searching----- working | |||
| | | |||
| |------ ZINC-downloader-2D-smi.database_index | |||
| | | | | ||
| | | |------ sub_pattern.smarts | ||
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| Line 20: | Line 20: | ||
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|------ setup_substructure_searching_files.py | |------ setup_substructure_searching_files.py | ||
1) Make those directories above. | |||
mkdir substructure_searching | |||
cd substructure_searching | |||
mkdir working | |||
mkdir script | |||
Revision as of 17:44, 13 September 2017
Written by Jiankun Lyu, 2017/09/13
The hierarchy of the directories:
substructure_searching----- working
| |
| |------ ZINC-downloader-2D-smi.database_index
| |
| |------ sub_pattern.smarts
|
|
|
------- script ------ submit.csh
|
|------ submit_sub_search.csh
|
|------ run_sub_search.csh
|
|------ search_multi_substructures.py
|
|------ setup_substructure_searching_files.py
1) Make those directories above.
mkdir substructure_searching cd substructure_searching mkdir working mkdir script