diff --git a/mcsm/mcsm.py b/mcsm/mcsm.py
index 817089c..f992c04 100644
--- a/mcsm/mcsm.py
+++ b/mcsm/mcsm.py
@@ -243,7 +243,7 @@ def format_mcsm_output(mcsm_outputcsv):
mcsm_data = mcsm_data.drop_duplicates(['mutationinformation'])
print('Dim of data after removing duplicate muts:', mcsm_data.shape
, '\n===========================================================')
-#%%=====================================================================
+#%%=====================================================================
#############
# Create col: duet_outcome
#############
diff --git a/mcsm/run_mcsm.py b/mcsm/run_mcsm.py
index 9bfd140..bd84e28 100755
--- a/mcsm/run_mcsm.py
+++ b/mcsm/run_mcsm.py
@@ -79,13 +79,13 @@ gene_match = gene + '_p.'
# directories
#============
if not datadir:
- datadir = homedir + '/' + 'git/Data'
+ datadir = homedir + '/git/Data/'
if not indir:
- indir = datadir + '/' + drug + '/input'
+ indir = datadir + drug + 'input/'
if not outdir:
- outdir = datadir + '/' + drug + '/output'
+ outdir = datadir + drug + 'output/'
#=======
# input
@@ -95,7 +95,7 @@ if pdb_filename:
else:
in_filename_pdb = gene.lower() + '_complex.pdb'
-infile_pdb = indir + '/' + in_filename_pdb
+infile_pdb = indir + in_filename_pdb
#in_filename_snps = gene.lower() + '_mcsm_snps.csv' #(outfile_mcsm_snps, from data_extraction.py)
#infile_snps = outdir + '/' + in_filename_snps
@@ -104,8 +104,8 @@ if mutation_filename:
in_filename_snps = mutation_filename
else:
in_filename_snps = gene.lower() + '_mcsm_formatted_snps.csv'
-
-infile_snps = outdir + '/' + in_filename_snps
+
+infile_snps = outdir + in_filename_snps
#=======
# output
@@ -113,13 +113,13 @@ infile_snps = outdir + '/' + in_filename_snps
# mcsm_results globals
if not result_urls:
result_urls_filename = gene.lower() + '_result_urls.txt'
- result_urls = outdir + '/' + result_urls_filename
+ result_urls = outdir + result_urls_filename
if DEBUG:
print('DEBUG: Result URLs:', result_urls)
if not mcsm_output:
mcsm_output_filename = gene.lower() + '_mcsm_output.csv'
- mcsm_output = outdir + '/' + mcsm_output_filename
+ mcsm_output = outdir + mcsm_output_filename
if DEBUG:
print('DEBUG: mCSM output CSV file:', mcsm_output)
@@ -127,7 +127,7 @@ if not mcsm_output:
#out_filename_format = gene.lower() + '_mcsm_processed.csv'
if not outfile_format:
out_filename_format = gene.lower() + '_complex_mcsm_norm.csv'
- outfile_format = outdir + '/' + out_filename_format
+ outfile_format = outdir + out_filename_format
if DEBUG:
print('DEBUG: formatted CSV output:', outfile_format)
#%%=====================================================================
diff --git a/mcsm_na/examples.py b/mcsm_na/examples.py
old mode 100644
new mode 100755
diff --git a/mcsm_na/format_results_mcsm_na.py b/mcsm_na/format_results_mcsm_na.py
old mode 100644
new mode 100755
diff --git a/mcsm_na/get_results_mcsm_na.py b/mcsm_na/get_results_mcsm_na.py
old mode 100644
new mode 100755
diff --git a/mcsm_na/run_format_results_mcsm_na.py b/mcsm_na/run_format_results_mcsm_na.py
old mode 100644
new mode 100755
index a5886b4..b2175f5
--- a/mcsm_na/run_format_results_mcsm_na.py
+++ b/mcsm_na/run_format_results_mcsm_na.py
@@ -52,15 +52,16 @@ if not outdir:
outdir_na = outdir + 'mcsm_na_results/'
# Input file
-infile_mcsm_na = outdir_na + gene + '_output_combined_clean.tsv'
+infile_mcsm_na = outdir_na + gene.lower() + '_output_combined_clean.tsv'
# Formatted output file
-outfile_mcsm_na_f = outdir_na + gene + '_complex_mcsm_na_norm.csv'
+outfile_mcsm_na_f = outdir_na + gene.lower() + '_complex_mcsm_na_norm.csv'
-#==========================
+#===========================================
# CALL: format_results_mcsm_na()
# Data: gid+streptomycin
-#==========================
+# Data: rpob+rifampicin, date: 18/11/2021
+#===========================================
print('Formatting results for:', infile_mcsm_na)
mcsm_na_df_f = format_mcsm_na_output(mcsm_na_output_tsv = infile_mcsm_na)
diff --git a/mcsm_na/run_submit_mcsm_na.py b/mcsm_na/run_submit_mcsm_na.py
index 8f7ed90..4de2455 100755
--- a/mcsm_na/run_submit_mcsm_na.py
+++ b/mcsm_na/run_submit_mcsm_na.py
@@ -18,14 +18,14 @@ print(my_prediction_url)
# TODO: add cmd line args
#gene = 'gid'
-drug = 'streptomycin'
-datadir = homedir + '/git/Data'
-indir = datadir + '/' + drug + '/input'
-outdir = datadir + '/' + drug + '/output'
-outdir_mcsm_na = outdir + 'mcsm_na_results'
+drug = ''
+datadir = homedir + '/git/Data/'
+indir = datadir + drug + 'input/'
+outdir = datadir + drug + 'output/'
+outdir_mcsm_na = outdir + 'mcsm_na_results/'
my_nuc_type = 'RNA'
-my_pdb_file = indir + '/gid_complex.pdb'
+my_pdb_file = indir + gene.lower() + '_complex.pdb'
#=============================================================================
# batch 26: 25.txt # RAN: 16 Feb:
diff --git a/mcsm_na/split_csv.sh b/mcsm_na/split_csv.sh
new file mode 100755
index 0000000..89ccd6d
--- /dev/null
+++ b/mcsm_na/split_csv.sh
@@ -0,0 +1,27 @@
+#!/bin/bash
+
+# FIXME: This is written for expediency to kickstart running dynamut and mcsm-NA
+
+# Usage: ~/git/LSHTM_analysis/dynamut/split_csv.sh