Trees | Indices | Help |
|
---|
|
object --+ | SaltRemover
|
|||
|
|||
|
|||
|
|||
|
|||
Inherited from |
|
|||
defnFilename = os.path.join(RDConfig.RDDataDir, 'Salts.txt')
|
|||
defnData = None hash(x) |
|||
salts = None hash(x) |
|
|||
Inherited from |
|
x.__init__(...) initializes x; see help(type(x)) for signature
|
>>> remover = SaltRemover() >>> len(remover.salts)>0 True >>> remover = SaltRemover(defnData="[Cl,Br]") >>> len(remover.salts) 1 >>> remover = SaltRemover(defnData="[Cl,fail]") Traceback (most recent call last): ... ValueError: [Cl,fail] |
>>> remover = SaltRemover(defnData="[Cl,Br]") >>> len(remover.salts) 1 >>> mol = Chem.MolFromSmiles('CN(C)C.Cl') >>> res = remover.StripMol(mol) >>> res is not None True >>> res.GetNumAtoms() 4 Notice that all salts are removed: >>> mol = Chem.MolFromSmiles('CN(C)C.Cl.Cl.Br') >>> res = remover.StripMol(mol) >>> res.GetNumAtoms() 4 Matching (e.g. "salt-like") atoms in the molecule are unchanged: >>> mol = Chem.MolFromSmiles('CN(Br)Cl') >>> res = remover.StripMol(mol) >>> res.GetNumAtoms() 4 >>> mol = Chem.MolFromSmiles('CN(Br)Cl.Cl') >>> res = remover.StripMol(mol) >>> res.GetNumAtoms() 4 Charged salts are handled reasonably: >>> mol = Chem.MolFromSmiles('C[NH+](C)(C).[Cl-]') >>> res = remover.StripMol(mol) >>> res.GetNumAtoms() 4 Watch out for this case (everything removed): >>> remover = SaltRemover() >>> len(remover.salts)>1 True >>> mol = Chem.MolFromSmiles('CC(=O)O.[Na]') >>> res = remover.StripMol(mol) >>> res.GetNumAtoms() 0 dontRemoveEverything helps with this by leaving the last salt: >>> res = remover.StripMol(mol,dontRemoveEverything=True) >>> res.GetNumAtoms() 4 but in cases where the last salts are the same, it can't choose between them, so it returns all of them: >>> mol = Chem.MolFromSmiles('Cl.Cl') >>> res = remover.StripMol(mol,dontRemoveEverything=True) >>> res.GetNumAtoms() 2 |
>>> remover = SaltRemover(defnData="[Cl,Br]") >>> len(remover.salts) 1 >>> mol = Chem.MolFromSmiles('CN(C)C.Cl') >>> res = remover(mol) >>> res is not None True >>> res.GetNumAtoms() 4 |
Trees | Indices | Help |
|
---|
Generated by Epydoc 3.0.1 on Thu Feb 1 16:13:01 2018 | http://epydoc.sourceforge.net |