Bemis-Murcko Scaffold Analysis

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