Bemis-Murcko Scaffold Analysis: Difference between revisions
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Written by Jiankun Lyu, 20170918 | |||
Please run [[Large-scale SMILES Requesting and Fingerprints Converting]] first to get the SMILES files, then run the scaffold analysis below. | |||
The hierarchy of the directories: | |||
scaffold_analysis/----- working/ | |||
| | | |||
| |------ combined.smi(soft link) | |||
| | | |||
| |------chunked_smiles_files/ | |||
| | |||
| | |||
| | |||
------- scripts/ ------ submit.csh | |||
| | |||
|------ setup_BM_scaffold_analysis.py | |||
| | |||
|------ combine_scaffold_smi.py | |||
| | |||
|------ scaffold_analysis.py | |||
Revision as of 23:35, 18 September 2017
Written by Jiankun Lyu, 20170918
Please run Large-scale SMILES Requesting and Fingerprints Converting first to get the SMILES files, then run the scaffold analysis below.
The hierarchy of the directories:
scaffold_analysis/----- working/
| |
| |------ combined.smi(soft link)
| |
| |------chunked_smiles_files/
|
|
|
------- scripts/ ------ submit.csh
|
|------ setup_BM_scaffold_analysis.py
|
|------ combine_scaffold_smi.py
|
|------ scaffold_analysis.py