Commit a2c8f4e9 authored by d-alvarez's avatar d-alvarez

Added error checking in sdtether and sdrmsd

parent 4edd6f45
...@@ -127,12 +127,16 @@ def updateCoords(obmol, newcoords): ...@@ -127,12 +127,16 @@ def updateCoords(obmol, newcoords):
if __name__ == "__main__": if __name__ == "__main__":
import sys import sys, os
(opts, args) = parseArguments() (opts, args) = parseArguments()
xtal = args[0] xtal = args[0]
poses = args[1] poses = args[1]
if not os.path.exists(xtal) or not os.path.exists(poses):
sys.exit("Input files not found. Please check the path given is correct.")
fit = opts.fit fit = opts.fit
outfname = opts.outfilename outfname = opts.outfilename
......
...@@ -143,6 +143,9 @@ if __name__ == "__main__": ...@@ -143,6 +143,9 @@ if __name__ == "__main__":
refMatchIds = smarts.findall(ref) refMatchIds = smarts.findall(ref)
numRefMatchs = len(refMatchIds) numRefMatchs = len(refMatchIds)
if not numRefMatchs:
sys.exit("No match found in the reference structure and the SMARTS string given. Please check it.")
if numRefMatchs > 1: if numRefMatchs > 1:
print "More than one match in the reference molecule for the SMARTS string given. Will tether each input molecule all possible ways." print "More than one match in the reference molecule for the SMARTS string given. Will tether each input molecule all possible ways."
...@@ -157,18 +160,18 @@ if __name__ == "__main__": ...@@ -157,18 +160,18 @@ if __name__ == "__main__":
molSupp = pybel.readfile("sdf", molsdf) molSupp = pybel.readfile("sdf", molsdf)
ff = pybel.ob.OBForceField_FindForceField('MMFF94') ff = pybel.ob.OBForceField_FindForceField('MMFF94')
for i,mol in enumerate(molSupp): for i,mol in enumerate(molSupp):
print "## Molecule %i"%(i+1) print "## Molecule %i"%(i+1),
mol.OBMol.DeleteNonPolarHydrogens() mol.OBMol.DeleteNonPolarHydrogens()
molMatchAllIds = smarts.findall(mol) molMatchAllIds = smarts.findall(mol)
numMatchs = len(molMatchAllIds) numMatchs = len(molMatchAllIds)
if numMatchs == 0: if numMatchs == 0:
print "No match" print "No_Match",
continue continue
elif numMatchs ==1: elif numMatchs ==1:
print "Match" print "Match",
elif numMatchs > 1: elif numMatchs > 1:
print "Multiple SMART Matches for this molecule (%d)"%numMatchs print "Multiple_Match SMART Matches for this molecule (%d)"%numMatchs,
# If more than one match, write an output of the same molecule for each match # If more than one match, write an output of the same molecule for each match
# Start a default bestcoord and rmsd for later looping for each pose # Start a default bestcoord and rmsd for later looping for each pose
......
...@@ -326,7 +326,7 @@ SOURCES = ../import/simplex/src/NMSearch.cxx \ ...@@ -326,7 +326,7 @@ SOURCES = ../import/simplex/src/NMSearch.cxx \
../src/lib/RbtVdwIntraSF.cxx \ ../src/lib/RbtVdwIntraSF.cxx \
../src/lib/RbtVdwSF.cxx \ ../src/lib/RbtVdwSF.cxx \
../src/lib/RbtWorkSpace.cxx ../src/lib/RbtWorkSpace.cxx
VERSION = rDock_2013.1_src VERSION = rdock-code.0
INCLUDEPATH = ../include;../include/GP;../import/simplex/include;../import/tnt/include INCLUDEPATH = ../include;../include/GP;../import/simplex/include;../import/tnt/include
DEPENDPATH = $INCLUDEPATH DEPENDPATH = $INCLUDEPATH
DEFINES += _NDEBUG DEFINES += _NDEBUG
......
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