diff --git a/peptide_tools_master/SOURCEME.sh b/SOURCEME.sh similarity index 53% rename from peptide_tools_master/SOURCEME.sh rename to SOURCEME.sh index 442e318..52e9cb2 100644 --- a/peptide_tools_master/SOURCEME.sh +++ b/SOURCEME.sh @@ -7,11 +7,11 @@ ml Biopython PEPTIDE_TOOLS_PATH=`echo $PWD` -export PYTHONPATH=${PYTHONPATH}:${PEPTIDE_TOOLS_PATH}/../smi2scrambledfasta_v1.0 -export PYTHONPATH=${PYTHONPATH}:${PEPTIDE_TOOLS_PATH}/../extn_coeff_fasta_v2.2 -export PYTHONPATH=${PYTHONPATH}:${PEPTIDE_TOOLS_PATH}/../pI_fasta_v1.4 -export PYTHONPATH=${PYTHONPATH}:${PEPTIDE_TOOLS_PATH}/../dimorphite_dl_pka -export PYTHONPATH=${PYTHONPATH}:${PEPTIDE_TOOLS_PATH}/../rdkit_pI_v3.2 +export PYTHONPATH=${PYTHONPATH}:${PEPTIDE_TOOLS_PATH}/smi2scrambledfasta +export PYTHONPATH=${PYTHONPATH}:${PEPTIDE_TOOLS_PATH}/extn_coeff_fasta +export PYTHONPATH=${PYTHONPATH}:${PEPTIDE_TOOLS_PATH}/pI_fasta +export PYTHONPATH=${PYTHONPATH}:${PEPTIDE_TOOLS_PATH}/dimorphite_dl_pka +export PYTHONPATH=${PYTHONPATH}:${PEPTIDE_TOOLS_PATH}/rdkit_pI ### Example peptide structure #---------------------------- diff --git a/peptide_tools_master/peptide_tools_master.py b/peptide_tools_master/peptide_tools_master.py index dd188ef..20030f0 100755 --- a/peptide_tools_master/peptide_tools_master.py +++ b/peptide_tools_master/peptide_tools_master.py @@ -69,7 +69,7 @@ def arg_parser(): smi = INPUT molid = 'none' fasta = get_fasta_from_smiles(smi) - print(smi,fasta) + #print(smi,fasta) #dict_out_extn_coeff = calc_extn_coeff(fasta) l_calc_extn_coeff=True l_calc_pI_fasta=False