def decode(v):
"""Decode a molvector into a molecule
:param v: molvector
:result rdkit.RWMol:
"""
chunksize = atom_size + bond_chunk_size
nchunks = len(v) // chunksize
m = RWMol()
bonds = {}
for i in range(nchunks):
start = i * (atom_size + bond_chunk_size)
el, c, h, b1, o1, b2, o2, b3, o3, b4, o4 = v[start:start + chunksize]
atom = Atom(el)
atom.SetFormalCharge(c)
atom.SetNumExplicitHs(h)
atom_idx = m.AddAtom(atom)
assert atom_idx == i
for b, o in ((b1, o1), (b2, o2), (b3, o3), (b4, o4)):
if o:
to_atom = atom_idx + o
bonds[tuple(sorted((atom_idx, to_atom)))] = b
for (a1, a2), btype in bonds.items():
try:
m.AddBond(a1 % m.GetNumAtoms(), a2 % m.GetNumAtoms(),
BondType.values[btype])
except:
pass
return m
def apply(self, mol: RWMol) -> RWMol:
num_atoms = mol.GetNumAtoms()
if self.detach:
for i, a in enumerate(mol.GetAtoms()):
m = a.GetAtomMapNum()
if m == self.atom_map2:
for bond in a.GetBonds():
mol.RemoveBond(bond.GetBeginAtomIdx(),
bond.GetEndAtomIdx())
mol.RemoveAtom(i)
num_atoms -= 1
break
atom_ind = get_atom_ind(mol, self.atom_map1)
b_type = rdchem.BondType.values[self.bond_type]
b_stereo = rdchem.BondStereo.values[self.bond_stereo]
old_atom = mol.GetAtomWithIdx(atom_ind)
if old_atom.HasProp('in_reactant'):
self.new_a.SetBoolProp('in_reactant',
old_atom.GetBoolProp('in_reactant'))
if old_atom.HasProp('mol_id'):
self.new_a.SetIntProp('mol_id', old_atom.GetIntProp('mol_id'))
mol.AddAtom(self.new_a)
new_atom_ind = num_atoms
bond_ind = mol.AddBond(atom_ind, new_atom_ind, order=b_type) - 1
new_bond = mol.GetBondWithIdx(bond_ind)
new_bond.SetStereo(b_stereo)
new_bond.SetBoolProp('is_edited', True)
return mol
def _GetSMILES(mol, idxlist):
tmol = mol.__copy__() #(t)emporary
tmol = RWMol(tmol)
for AtomIdx in xrange(tmol.GetNumAtoms() - 1, -1, -1):
if AtomIdx not in idxlist:
tmol.RemoveAtom(AtomIdx)
return Chem.MolToSmiles(tmol)
def _delete_collapsed(self, mol: Chem.RWMol):
for a in reversed(range(mol.GetNumAtoms())):
if mol.GetAtomWithIdx(a).GetIntProp('_ori_i') == -1:
mol.RemoveAtom(a)