tanu/LSHTM_analysis
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ran submit and get_results for one last batch for mcsm_na and did some bash formatting to get proper filenames, etc.

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Tanushree Tunstall 2021-08-06 19:09:29 +01:00
parent 4733ec9db0
commit 50cf6ca3ac
4 changed files with 38 additions and 7 deletions
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30
mcsm/mcsm.py
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@ -359,7 +359,19 @@ def format_mcsm_output(mcsm_outputcsv):
print('Raw duet scores:\n', mcsm_data['duet_stability_change']
, '\n---------------------------------------------------------------'
, '\nScaled duet scores:\n', mcsm_data['duet_scaled'])
#!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
# additional check added
c2 = mcsm_data[mcsm_data['duet_scaled']>=0].count()
DUET_pos2 = c2.get(key = 'duet_scaled')
if DUET_pos == DUET_pos2:
print('\nPASS: DUET values scaled correctly')
else:
print('\nFAIL: DUET values scaled numbers MISmatch'
, '\nExpected number:', DUET_pos
, '\nGot:', DUET_pos2
, '\n======================================================')
#!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
#%%=====================================================================
#############
# scale affinity values
@ -375,6 +387,22 @@ def format_mcsm_output(mcsm_outputcsv):
print('Raw affinity scores:\n', mcsm_data['ligand_affinity_change']
, '\n---------------------------------------------------------------'
, '\nScaled affinity scores:\n', mcsm_data['affinity_scaled'])
#!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
# additional check added
c_lig = mcsm_data[mcsm_data['ligand_affinity_change']>=0].count()
Lig_pos = c_lig.get(key = 'ligand_affinity_change')
c_lig2 = mcsm_data[mcsm_data['affinity_scaled']>=0].count()
Lig_pos2 = c_lig2.get(key = 'affinity_scaled')
if Lig_pos == Lig_pos2:
print('\nPASS: Ligand affintiy values scaled correctly')
else:
print('\nFAIL: Ligand affinity values scaled numbers MISmatch'
, '\nExpected number:', Lig_pos
, '\nGot:', Lig_pos2
, '\n======================================================')
#!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
#%%=====================================================================
#############