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adde script to run ml baseline models orig version with feature groups

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This commit is contained in:
Tanushree Tunstall 2022-06-21 18:17:56 +01:00
parent 137f19a285
commit fe0986aa28
2 changed files with 562 additions and 4 deletions
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8
scripts/ml/ml_data_dissected.py
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@ -419,7 +419,7 @@ def setvars(gene,drug):
#---------------------------------------
#!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
#%% Data for ML ###############################################################
#%% Data for ML
#==========================
# Data for ML
#==========================
@ -428,7 +428,7 @@ def setvars(gene,drug):
# Build column names to mask for affinity chanhes
if gene.lower() in geneL_basic:
#X_stabilityN = common_cols_stabiltyN
gene_affinity_colnames = []# not needed as its a common one
gene_affinity_colnames = []# not needed as its the common ones
cols_to_mask = ['ligand_affinity_change']
if gene.lower() in geneL_ppi2:
@ -487,7 +487,6 @@ def setvars(gene,drug):
, 'ddg_foldx'
, 'deepddg'
, 'ddg_dynamut2'
, 'mmcsm_lig'
, 'contacts']
#--------
# FoldX
@ -506,7 +505,8 @@ def setvars(gene,drug):
# FG3: Affinity features
#===================
common_affinity_Fnum = ['ligand_distance'
, 'ligand_affinity_change']
, 'ligand_affinity_change'
, 'mmcsm_lig']
# if gene.lower() in geneL_basic:
# X_affinityFN = common_affinity_Fnum