diff --git a/foldx/runFoldx.py b/foldx/runFoldx.py index d8ad130..50ea562 100755 --- a/foldx/runFoldx.py +++ b/foldx/runFoldx.py @@ -68,9 +68,9 @@ pdb_filename = args.pdb_file # Just the filename, thanks #pdb_name = Path(in_filename_pdb).stem -#========== -# dir -#========== +#============ +# directories +#============ if data_dir: datadir = data_dir else: diff --git a/mcsm/run_mcsm.py b/mcsm/run_mcsm.py index 587cc44..8434091 100755 --- a/mcsm/run_mcsm.py +++ b/mcsm/run_mcsm.py @@ -15,8 +15,8 @@ arg_parser.add_argument('-s', '--stage', help='mCSM Pipeline Stage', default = arg_parser.add_argument('-H', '--host', help='mCSM Server', default = 'http://biosig.unimelb.edu.au') arg_parser.add_argument('-U', '--url', help='mCSM Server URL', default = 'http://biosig.unimelb.edu.au/mcsm_lig/prediction') arg_parser.add_argument('-c', '--chain', help='Chain ID as per PDB, Case sensitive', default = 'A') -arg_parser.add_argument('-l','--ligand', help='Ligand ID as per PDB, Case sensitive. REQUIRED only in "submit" stage') -arg_parser.add_argument('-a','--affinity', help='Affinity in nM', default = 0.99) +arg_parser.add_argument('-l','--ligand', help='Ligand ID as per PDB, Case sensitive. REQUIRED only in "submit" stage', default = None) +arg_parser.add_argument('-a','--affinity', help='Affinity in nM. REQUIRED only in "submit" stage', default = 0.99) arg_parser.add_argument('-pdb','--pdb_file', help = 'PDB File') arg_parser.add_argument('--datadir', help = 'Data Directory') arg_parser.add_argument('--debug', action='store_true', help = 'Debug Mode') @@ -48,6 +48,9 @@ homedir = os.path.expanduser('~') #os.chdir(homedir + '/git/LSHTM_analysis/mcsm') gene_match = gene + '_p.' +#============ +# directories +#============ if data_dir: datadir = data_dir else: @@ -56,6 +59,9 @@ else: indir = datadir + '/' + drug + '/' + 'input' outdir = datadir + '/' + drug + '/' + 'output' +#======= +# input +#======= if pdb_filename: in_filename_pdb = pdb_filename else: @@ -66,6 +72,9 @@ 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 +#======= +# output +#======= # mcsm_results globals result_urls_filename = gene.lower() + '_result_urls.txt' result_urls = outdir + '/' + result_urls_filename diff --git a/scripts/dssp_df.py b/scripts/dssp_df.py index bd4d910..3d5dfcd 100755 --- a/scripts/dssp_df.py +++ b/scripts/dssp_df.py @@ -60,9 +60,9 @@ pdb_filename = args.pdb_file DEBUG = args.debug -#========== -# dirs -#========== +#============= +# directories +#============= if data_dir: datadir = data_dir else: @@ -204,8 +204,8 @@ def dssp_to_csv(inputdsspfile, outfile, pdbchainlist = ['A']): #======================================================================= def main(): print('Running dssp with the following params:\n' - , '\ninput pdb:', in_filename_pdb - , '\noutfile:', out_filename_dssp_csv) + , '\nInput pdb file:', in_filename_pdb + , '\nOutput:', out_filename_dssp_csv) dssp_file_from_pdb(infile_pdb, dssp_file, DSSP = "dssp") my_chains = extract_chain_dssp(infile_pdb) dssp_to_csv(dssp_file, outfile_dssp_csv, my_chains)