diff --git a/iScore/energetic/internal_energy.py b/iScore/energetic/internal_energy.py index dd2dffe..720e9b1 100644 --- a/iScore/energetic/internal_energy.py +++ b/iScore/energetic/internal_energy.py @@ -1,6 +1,6 @@ import os import numpy as np -from pdb2sql.pdb2sqlcore import pdb2sql +from pdb2sql import pdb2sql class InternalEnergy(object): diff --git a/iScore/graphrank/graph.py b/iScore/graphrank/graph.py index 9a067b0..63694fb 100644 --- a/iScore/graphrank/graph.py +++ b/iScore/graphrank/graph.py @@ -3,8 +3,8 @@ import scipy.io as spio import pickle import h5py -from pdb2sql.pdb2sqlcore import pdb2sql -from pdb2sql.interface import interface +from pdb2sql import pdb2sql +from pdb2sql import interface from Bio import pairwise2 import warnings @@ -301,7 +301,7 @@ def __init__(self,pdbfile,pssmfile, aligned=True, export=True, # pdb file self.pdbfile = pdbfile - self.pdb = pdb2sql(self.pdbfile,no_extra=True) + self.pdb = pdb2sql(self.pdbfile) # residue name translation dict self.resmap = { @@ -556,7 +556,7 @@ def get_graph(self,name=None): if name is None: name = os.path.splitext(self.pdbfile)[0] - + return Graph(name = name, nodes_pssm = nodes_pssm, nodes_info = nodes_info, diff --git a/iScore/h5x/baseimport.py b/iScore/h5x/baseimport.py index 512a835..56193d0 100644 --- a/iScore/h5x/baseimport.py +++ b/iScore/h5x/baseimport.py @@ -3,7 +3,7 @@ import os import subprocess as sp -from pdb2sql.pdb2sqlcore import pdb2sql +from pdb2sql import pdb2sql def launchPyMol(grp): @@ -34,8 +34,8 @@ def launchPyMol(grp): for n in grp['nodes']: db.exportpdb(tmp_file,append=True, - chainID=n[0].decode('utf-8'), - resSeq= n[1].decode('utf-8'), + chainID=n[0].decode('utf-8'), + resSeq= n[1].decode('utf-8'), resName=n[2].decode('utf-8')) f.write("# load the contact\n") @@ -46,8 +46,8 @@ def launchPyMol(grp): nodes = [] f.write('graph = [\n') for n in grp['nodes']: - xyz = db.get('x,y,z',chainID=n[0].decode('utf-8'), - resSeq= n[1].decode('utf-8'), + xyz = db.get('x,y,z',chainID=n[0].decode('utf-8'), + resSeq= n[1].decode('utf-8'), resName=n[2].decode('utf-8')) xyz = np.mean(xyz,0) nodes.append(xyz) diff --git a/iScore/pssm/pssm.py b/iScore/pssm/pssm.py index 6a42e07..0a99253 100644 --- a/iScore/pssm/pssm.py +++ b/iScore/pssm/pssm.py @@ -1,6 +1,6 @@ import os, glob, shutil from Bio.Blast.Applications import NcbipsiblastCommandline -from pdb2sql.pdb2sqlcore import pdb2sql +from pdb2sql import pdb2sql from iScore.pssm.map_pssm2pdb import write_mapped_pssm_pdb @@ -236,4 +236,3 @@ def map_pssm(self,pssm_dir='pssm_raw',outdir='pssm',chain=['A','B']): for c in chain: pssm = os.path.join(pssm_dir,pssm_files[c]) write_mapped_pssm_pdb(pssm, pdb, c, outdir) - diff --git a/test/test_graph.py b/test/test_graph.py index bc2fef0..394a821 100644 --- a/test/test_graph.py +++ b/test/test_graph.py @@ -41,7 +41,3 @@ def setUp(self): if __name__ == '__main__': unittest.main() - - - -