def Karplus(f, inputformat):
obconversion = OBConversion()
obconversion.SetInFormat(inputformat)
obmol = OBMol()
obconversion.ReadFile(obmol, f)
obmol.ConnectTheDots()
obmol.Kekulize()
DihedralHs = []
for atom in OBMolAtomIter(obmol):
if atom.GetAtomicNum() == 1:
DihedNeighbours = GetDihedralHs(atom)
if DihedNeighbours != 0:
DihedralHs.append([atom.GetIdx()] + DihedNeighbours)
if len(DihedralHs) == 0:
print("No dihedral protons found, Karplus J value prediction " + \
"impossible, quitting.")
quit()
Jmatrix, Jlabels = CalcJMatrix(obmol, DihedralHs)
Jlabels = [str(x) for x in Jlabels]
return Jmatrix, Jlabels
def RestoreNumsSDF(f, fold, AuxInfo):
#Read molecule from file
obconversion = OBConversion()
obconversion.SetInFormat("sdf")
obmol = OBMol()
obconversion.ReadFile(obmol, f)
#Get the atoms Hs are connected to
oldHcons = GetHcons(fold)
#translate the H connected atoms to the new numbering system
amap = GetInchiRenumMap(AuxInfo)
for i in range(0, len(oldHcons)):
oldHcons[i][1] = amap.index(oldHcons[i][1]) + 1
newHcons = []
temp = []
i = 0
for atom in OBMolAtomIter(obmol):
idx = atom.GetIdx()
anum = atom.GetAtomicNum()
#If atom is hydrogen, check what it is connected to
if anum == 1:
for NbrAtom in OBAtomAtomIter(atom):
newHcons.append([idx, NbrAtom.GetIdx()])
#Pick the temporary atom
temp.append(atom)
for i in range(0, len(newHcons)):
conatom = newHcons[i][1]
for b in range(0, len(oldHcons)):
if conatom == oldHcons[b][1]:
amap.append(oldHcons[b][0])
#remove the number, so that it doesn't get added twice
oldHcons[b][1] = 0
newmol = OBMol()
added = []
for i in range(1, len(amap) + 1):
newn = amap.index(i)
newmol.AddAtom(temp[newn])
added.append(newn)
#Final runthrough to check that all atoms have been added,
#tautomeric protons can be missed. If tautomeric proton tracking
#is implemented this can be removed
for i in range(0, len(temp)):
if not i in added:
newmol.AddAtom(temp[i])
#Restore the bonds
newmol.ConnectTheDots()
newmol.PerceiveBondOrders()
#Write renumbered molecule to file
obconversion.SetOutFormat("sdf")
obconversion.WriteFile(newmol, f)
def main(f, settings):
"""
Find the axis atoms
Find all the atoms to be rotated
Rotate it and the substituents to the other side of the plane
"""
obconversion = OBConversion()
obconversion.SetInFormat("sdf")
obmol = OBMol()
obconversion.ReadFile(obmol, f)
obmol.ConnectTheDots()
#Find the atoms composing furan ring
Rings = obmol.GetSSSR()
furan = []
for ring in Rings:
if len(settings.RingAtoms) == 5:
if all(x in ring._path for x in settings.RingAtoms):
furan = ring
break
else:
if ring.Size() == 5 and not ring.IsAromatic():
furan = ring
break
if furan == []:
"No five membered rings to rotate. Quitting..."
quit()
#Find the plane of the 5-membered ring and the outlying atom
norm, d, outAtom = FindFuranPlane(obmol, furan)
#Find the atoms connected to the outlying atom and sort them
#as either part of the ring(axis atoms) or as atoms to be rotated
AxisAtoms = []
RotAtoms = []
for NbrAtom in OBAtomAtomIter(outAtom):
#if NbrAtom.IsInRingSize(5):
if furan.IsInRing(NbrAtom.GetIdx()):
AxisAtoms.append(NbrAtom)
else:
RotAtoms.append(NbrAtom)
FindSubstAtoms(NbrAtom, outAtom, RotAtoms)
#Simple switch to help detect if the atoms are rotated the right way
WasAbove90 = False
angle = FindRotAngle(AxisAtoms[0], AxisAtoms[1], outAtom, norm)
if angle > 0.5 * pi:
WasAbove90 = True
rotangle = 2 * (angle - 0.5 * pi)
else:
WasAbove90 = False
rotangle = 2 * (0.5 * pi - angle)
OldAtomCoords = outAtom.GetVector()
print("Atom " + str(outAtom.GetAtomicNum()) + " will be rotated by " +\
str(rotangle*57.3) + ' degrees')
RotateAtom(outAtom, AxisAtoms[0], AxisAtoms[1], rotangle)
angle2 = FindRotAngle(AxisAtoms[0], AxisAtoms[1], outAtom, norm)
#if the atom is on the same side of the plane as it was,
# it has been rotated in the wrong direction
if ((angle2 > 0.5 * pi) and WasAbove90) or ((angle2 < 0.5 * pi)
and not WasAbove90):
#Flip the sign of the rotation angle, restore the coords
#and rotate the atom in the opposite direction
print("Atom was rotated the wrong way, switching the direction")
rotangle = -rotangle
outAtom.SetVector(OldAtomCoords)
RotateAtom(outAtom, AxisAtoms[0], AxisAtoms[1], rotangle)
RotatedAtoms = [] # Index to make sure that atoms are not rotated twice
for atom in RotAtoms:
if atom not in RotatedAtoms:
RotateAtom(atom, AxisAtoms[0], AxisAtoms[1], rotangle)
RotatedAtoms.append(atom)
else:
print("Atom already rotated, skipping")
obconversion.SetOutFormat("sdf")
obconversion.WriteFile(obmol, f[:-4] + 'rot.sdf')
