def OnInit(self):
from frowns import MDL
reader = MDL.mdlin(open("../test/data/bad.sdf"))
mol = reader.next()
wxInitAllImageHandlers()
frame = wxFrame(None, -1, "", size=(350, 200))
drawer = self.drawer = wxMoleculeDrawer(frame, drawAromatic=1)
drawer.setMolecule(mol)
frame.Show(TRUE)
return TRUE
def OnInit(self):
from frowns import MDL
reader = MDL.mdlin(open("../test/data/bad.sdf"))
mol = reader.next()
wxInitAllImageHandlers()
frame = wxFrame(None, -1, "", size=(350,200))
drawer = self.drawer = wxMoleculeDrawer(frame, drawAromatic=1)
drawer.setMolecule(mol)
frame.Show(TRUE)
return TRUE
from frowns import MDL
from frowns.Depict.MoleculeDrawer import *
file = open("data\\bad.sdf")
reader = MDL.mdlin(file, stripHydrogens=0)
mol = reader.next()
from Tkinter import *
root = Tk()
d = DrawMolHarness(root, mol, "bad")
d.pack(expand=1, fill=BOTH)
mainloop()
d = MoleculeDrawer(self._int,
mol,
name)
self.c += 1
if self.c >= self.cols:
self.c = 0
self.r += 1
self._int.grid_rowconfigure(self.r, weight=1)
d.grid(row=self.r, column=self.c, sticky="NEWS")
if __name__ == "__main__":
from frowns import MDL
reader = MDL.mdlin(open("../test/data/bad.sdf"))
mol = reader.next()
tk = top = Tk()
m = MoleculeDock(top)
m.pack(fill=BOTH, expand=1)
m.addMolecule(mol)
m.addMolecule(mol)
m.addMolecule(mol)
m.addMolecule(mol)
mainloop()
m = Smiles.smilin("c1ccccc1CCNc1cccc1CCC")
print m.cansmiles()
removeTerminalAtoms(m)
smarts = m.arbsmarts()
print smarts
pat = Smarts.compile(smarts)
assert pat.match(m)
smiles = []
file = open("F:\\Chemical Libraries\\Libraries to Purchase\\Nat_425.sdf")
reader = MDL.mdlin(file)
mol = reader.next()
print "reading natural products"
i = 0
while mol:
fp = Fingerprint.generateFingerprint(mol)
smile = mol.cansmiles()
mol = removeTerminalAtoms(mol)
smiles.append(
(len(mol.atoms), len(mol.bonds), smile, mol.arbsmarts(), i, fp))
i += 1
mol = reader.next()
search = smiles
search.sort()
m = Smiles.smilin("c1ccccc1CCNc1cccc1CCC")
print m.cansmiles()
removeTerminalAtoms(m)
smarts = m.arbsmarts()
print smarts
pat = Smarts.compile(smarts)
assert pat.match(m)
smiles = []
file = open("F:\\Chemical Libraries\\Libraries to Purchase\\Nat_425.sdf")
reader = MDL.mdlin(file)
mol = reader.next()
print "reading natural products"
i = 0
while mol:
fp = Fingerprint.generateFingerprint(mol)
smile = mol.cansmiles()
mol = removeTerminalAtoms(mol)
smiles.append((len(mol.atoms), len(mol.bonds), smile, mol.arbsmarts(), i, fp))
i += 1
mol = reader.next()
search = smiles
search.sort()