added mmcsm_lig and provean dfs merges in comnining_df.py
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2 changed files with 220 additions and 11 deletions
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@ -23,6 +23,9 @@ Created on Tue Aug 6 12:56:03 2019
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#12) <gene>.lower()'_mcsm_ppi2.csv'
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#13) <gene>.lower()'_consurf.csv'
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#14) <gene>.lower()'_snap2.csv'
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#15) <gene>.lower()'_provean.csv
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#16) <gene>.lower()'_mmcsm_lig_results.csv'
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#17) <gene>.lower()'_edXXX'!!!! TODO
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# combining order
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@ -43,6 +46,7 @@ from pandas import DataFrame
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import numpy as np
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import argparse
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from functools import reduce
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from sklearn.preprocessing import MinMaxScaler
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#=======================================================================
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#%% specify input and curr dir
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homedir = os.path.expanduser('~')
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@ -168,8 +172,7 @@ infile_mcsm_f_snps = outdir + infilename_mcsm_f_snps
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mcsm_f_snps = pd.read_csv(infile_mcsm_f_snps, sep = ',', names = ['mutationinformation'], header = None)
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# more output added
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## consurf [change colnames]
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## consurf [change colnames]? [add outcome category]
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infilename_consurf = gene.lower() + '_consurf_grades_f.csv'
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infile_consurf = outdir + 'consurf/'+ infilename_consurf
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consurf_df = pd.read_csv(infile_consurf, sep = ',')
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@ -179,6 +182,16 @@ infilename_snap2 = gene.lower() + '_snap2_output.csv'
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infile_snap2 = outdir + 'snap2/'+ infilename_snap2
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snap2_df = pd.read_csv(infile_snap2, sep = ',')
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## PROVEAN
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infilename_provean = gene.lower() + '_provean.csv'
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infile_provean = outdir + 'provean/'+ infilename_provean
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provean_df = pd.read_csv(infile_provean, sep = ',',header = None )
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# mmCSM-lig
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infilename_mmcsm = gene.lower() + '_mmcsm_results.csv'
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infile_mmcsm = outdir + 'mmcsm_lig/single_muts/'+ infilename_mmcsm
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mmcsm_lig_raw = pd.read_csv(infile_mmcsm, sep = ',')
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#------------------------------------------------------------------------------
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# ONLY: for gene 'gid' and 'rpob': End logic should pick this up!
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geneL_na = ['gid', 'rpob']
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@ -738,6 +751,116 @@ else:
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, 'snap2_accuracy_pc'
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, 'snap2_outcome']]
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#=======================
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# Provean
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#=======================
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provean_df.head()
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provean_df.columns = ['mutationinformation', 'provean_score', 'provean_outcome']
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provean_df.head()
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provean_df['provean_outcome'].value_counts()
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#----------------------------------------
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# Rescale values in provean_score
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# col b/w -1 and 1 so negative numbers
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# stay neg and pos numbers stay positive
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# cut off =-2.5
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# so provean scores >= (-2.5) are neutral
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# and provean scores < (2.5) are deleterious
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#-----------------------------------------
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provean_min = provean_df['provean_score'].min()
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provean_max = provean_df['provean_score'].max()
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print('\nprovean_score (MIN):', provean_min
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, '\nprovean_score (MAX):', provean_max)
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# quick check
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provean_cut_off = -2.5
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if (provean_df['provean_score'] > provean_cut_off).sum() == provean_df['provean_outcome'].value_counts()['Neutral']:
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print('\nPASS: Provean cut off is indeed:', provean_cut_off
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, '\nNo. of values above', provean_cut_off, 'i.e classed as Neutral:'
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, (provean_df['provean_score']>provean_cut_off).sum()
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, '\nProvean outcome:'
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, '\nNeutral:', len(provean_df.loc[provean_df['provean_score'] > provean_cut_off])
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, '\nDeleterious:', len(provean_df.loc[provean_df['provean_score'] < provean_cut_off])
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)
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else:
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sys.exit('\nFAIL: Numbers mismatch. Please check provean cut off and condition used')
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# RECHECK logic!: CANNOT use this as it changes the data distribution, as seen from the his plot
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# provean_scale = lambda x : x/abs(provean_min) if x < 0 else (x/provean_min if x >= 0 else 'failed')
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# provean_df['provean_scaled1'] = provean_df.loc[:,'provean_score'].apply(provean_scale)
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# print('\nRaw provean scores:\n', provean_df['provean_score']
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# , '\n---------------------------------------------------------------'
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# , '\nScaled provean scores:\n', provean_df['provean_scaled'])
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# print('\nprovean raw (Max):' , provean_df['provean_score'].max()
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# , '\nprovean scaled (Max):' , provean_df['provean_scaled1'].max())
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# print('\nprovean raw (Min):' , provean_df['provean_score'].min()
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# , '\nprovean scaled (Min):' , provean_df['provean_scaled1'].min())
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scaler = MinMaxScaler()
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provean_df['provean_scaled'] = scaler.fit_transform(provean_df['provean_score'].values.reshape(-1,1))
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provean_df['provean_score'].hist(bins = 30)
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#provean_df['provean_scaled1'].hist(bins = 10)
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provean_df['provean_scaled'].hist(bins = 30)
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#=======================
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# mmCSM-lig
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#=======================
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mmcsm_lig_raw.columns
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# extract specific columns: might be simpler
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mmcsm_lig_df = mmcsm_lig_raw[['MUTATION', 'CHAIN', 'DDG']]
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mmcsm_lig_df['CHAIN'].value_counts()
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# Drop the chain column
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mmcsm_lig_df.drop(['CHAIN'], axis = 1, inplace = True)
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# Rename columns using lower case and consistently to allow merge later on
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mmcsm_lig_df.rename({'MUTATION': 'mutationinformation'
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, 'DDG': 'mmcsm_lig'}, axis = 1, inplace = True)
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#----------------------------------------
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# Rescale values in mmcsm_lig_affinity
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# col b/w -1 and 1 so negative numbers
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# stay neg and pos numbers stay positive
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#-----------------------------------------
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mmcsm_lig_min = mmcsm_lig_df['mmcsm_lig'].min()
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mmcsm_lig_max = mmcsm_lig_df['mmcsm_lig'].max()
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print('\nmmcsm_lig (MIN):', mmcsm_lig_min
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, '\nmmcsm_lig (MAX):', mmcsm_lig_max)
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# quick check
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print('\nNo. of Stabilising mmCSM mutations:', len(mmcsm_lig_df.loc[mmcsm_lig_df['mmcsm_lig'] >= 0]))
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print('\nNo. of Destabilising mmCSM mutations:', len(mmcsm_lig_df.loc[mmcsm_lig_df['mmcsm_lig'] < 0]))
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mmcsm_ligscale = lambda x : x/abs(mmcsm_lig_min) if x < 0 else (x/mmcsm_lig_max if x >= 0 else 'failed')
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mmcsm_lig_df['mmcsm_lig_scaled'] = mmcsm_lig_df.loc[:,'mmcsm_lig'].apply(mmcsm_ligscale)
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print('\nRaw mmcsm_lig scores:\n', mmcsm_lig_df['mmcsm_lig']
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, '\n---------------------------------------------------------------'
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, '\nScaled mmcsm_lig scores:\n', mmcsm_lig_df['mmcsm_lig_scaled'])
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print('\nmmCSM lig raw (Max):', mmcsm_lig_df['mmcsm_lig'].max()
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, '\nmmCSM lig scaled (Max):', mmcsm_lig_df['mmcsm_lig_scaled'].max())
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print('\nmmCSM lig raw (Min):', mmcsm_lig_df['mmcsm_lig'].min()
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, '\nmmCSM lig scaled (Min):', mmcsm_lig_df['mmcsm_lig_scaled'].min())
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mmcsm_lig_df['mmcsm_lig_scaled'].hist(bins = 30)
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mmcsm_lig_df['mmcsm_lig'].hist(bins = 30)
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#-----------------------------
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# mmCSM lig outcome category:
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# -ve: Destabilising
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# +ve: Stabilising
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#----------------------------
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mmcsm_lig_df['mmcsm_lig_outcome'] = mmcsm_lig_df.loc[:,'mmcsm_lig'].apply(lambda x: 'Destabilising' if x < 0 else 'Stabilising')
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mmcsm_lig_df[mmcsm_lig_df['mmcsm_lig']<0].count()
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del(mmcsm_lig_raw)
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#%%============================================================================
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# Now merges begin
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print('==================================='
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@ -1201,9 +1324,47 @@ redundant_colsL = ['mutationinformation_snap2'
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combined_all_params_f = combined_all_params.drop(redundant_colsL
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, axis = 1
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, errors = 'ignore')
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#---------------------------------------
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# MERGE 7 [UQ]: provean and mmCSM-lig dfs
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#---------------------------------------
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if len(combined_all_params_f) == len(provean_df) == len(mmcsm_lig_df):
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print('\nPASS: length of Provean and mmCSM-lig df length match with combined_df.'
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, '\nProceeding with FINAL merging before writing file...')
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else:
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sys.exit('\nFAIL: Cannot do final merge! Check lengths of consurf, provean and combined_all_params_f dfs')
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merging_cols_m7 = detect_common_cols(provean_df, mmcsm_lig_df)
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print('\nMering provean and mmcsm-lig dfs on:', merging_cols_m7)
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pr_mm_df = pd.merge(provean_df
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, mmcsm_lig_df
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, on = merging_cols_m7)
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#-----------------------------------------------
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# MERGE 8 [UQ]: combined_all_params_f + pr_mm_df
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#-----------------------------------------------
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merging_cols_m8 = detect_common_cols(combined_all_params_f, pr_mm_df)
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print('\nMering all combined_dfs + (pr_mm_df) on:', merging_cols_m8)
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combined_all_params_f2 = pd.merge(combined_all_params_f
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, pr_mm_df
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, on = merging_cols_m8)
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expected_ncols = len(combined_all_params_f.columns) + len(pr_mm_df.columns) - len(merging_cols_m8)
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expected_nrows = len(combined_all_params_f2)
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if len(combined_all_params_f2.columns) == expected_ncols and len(combined_all_params_f2) == expected_nrows:
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print('\nPASS: All dfs combined including PROVEAN and mmCSM-lig')
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else:
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print('\nFAIL:lengths mismatch'
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, '\nExpected ncols:', expected_ncols
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, '\nGot:', len(combined_all_params_f2.columns)
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, '\nExpected nrows:', expected_nrows
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, '\nGot:', len(combined_all_params_f2) )
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#---------------------------------------
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# Add pdb_file name at the end
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combined_all_params_f['pdb_file'] = gene_pdb_f
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#---------------------------------------
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combined_all_params_f2['pdb_file'] = gene_pdb_f
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#%%============================================================================
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#---------------------
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@ -1213,9 +1374,9 @@ print('\nWriting file: all params')
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print('\nOutput 3 filename:', outfile_comb
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, '\n===================================================================\n')
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combined_all_params_f.to_csv(outfile_comb, index = False)
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combined_all_params_f2.to_csv(outfile_comb, index = False)
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print('\nFinished writing file:'
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, '\nNo. of rows:', combined_all_params_f.shape[0]
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, '\nNo. of cols:', combined_all_params_f.shape[1])
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, '\nNo. of rows:', combined_all_params_f2.shape[0]
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, '\nNo. of cols:', combined_all_params_f2.shape[1])
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#%% end of script
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@ -1,13 +1,17 @@
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# count numbers for ML
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#source("~/git/LSHTM_analysis/config/alr.R")
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source("~/git/LSHTM_analysis/config/embb.R")
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#source("~/git/LSHTM_analysis/config/embb.R")
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#source("~/git/LSHTM_analysis/config/gid.R")
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#source("~/git/LSHTM_analysis/config/pnca.R")
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#source("~/git/LSHTM_analysis/config/katg.R")
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source("~/git/LSHTM_analysis/config/pnca.R")
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#source("~/git/LSHTM_analysis/config/rpob.R")
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source("~/git/LSHTM_analysis/scripts/plotting/get_plotting_dfs.R")
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gene
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gene_match
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nrow(merged_df3)
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##############################################
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#=============
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@ -15,7 +19,7 @@ nrow(merged_df3)
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#==============
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table(merged_df3$mutation_info)
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sum(table(merged_df3$mutation_info))
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sum(table(merged_df3$mutation_info))
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table(merged_df3$mutation_info_orig)
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##############################################
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#=============
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@ -64,3 +68,47 @@ sum(table(merged_df3$drtype_mode_labels))
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table(merged_df3$lineage)
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sum(table(merged_df3$lineage_labels))
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# write file
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outfile_merged_df3 = paste0(outdir, '/', tolower(gene), '_merged_df3.csv')
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outfile_merged_df3
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write.csv(merged_df3, outfile_merged_df3)
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outfile_merged_df2 = paste0(outdir, '/', tolower(gene), '_merged_df2.csv')
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outfile_merged_df2
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write.csv(merged_df2, outfile_merged_df2)
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###################################################
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###################################################
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###################################################
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source("~/git/LSHTM_analysis/config/alr.R")
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source("~/git/LSHTM_analysis/config/embb.R")
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source("~/git/LSHTM_analysis/config/gid.R")
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source("~/git/LSHTM_analysis/config/katg.R")
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source("~/git/LSHTM_analysis/config/pnca.R")
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source("~/git/LSHTM_analysis/config/rpob.R")
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df3_filename = paste0("/home/tanu/git/Data/", drug, "/output/", tolower(gene), "_merged_df3.csv")
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df3 = read.csv(df3_filename)
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# mutationinformation
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length(unique((df3$mutationinformation)))
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#dm _om
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table(df3$mutation_info)
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table(df3$mutation_info_labels)
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table(df3$mutation_info_orig)
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table(df3$mutation_info_labels_orig)
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# test_set
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na_count <-sapply(df3, function(y) sum(length(which(is.na(y)))))
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na_count[drug]
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# training set
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table(df3[drug])
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# drtype: MDR and XDR
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#table(df3$drtype) orig i.e. incorrect ones!
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table(df3$drtype_mode_labels)
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