From e4717913cd66028559d3bdc4181e47a1046f5908 Mon Sep 17 00:00:00 2001 From: Christian Ribeaud Date: Mon, 19 Jun 2017 17:10:10 +0200 Subject: [PATCH] Support more formats and add new method returning deleted fragments (#1432) * Support more formats and add new method returning deleted fragments * Reduce number of changes and make more visible what has really changed * Add 'UnitTestSaltRemover' and perform changes suggested by review * Add support for 'smi' file * Improve doctest regarding new functionality * Following suggestions made by collaborator * Be consistent with 'ValueError' and add an example without tuple destructuring --- .gitignore | 3 + rdkit/Chem/SaltRemover.py | 145 +- rdkit/Chem/UnitTestSaltRemover.py | 71 + rdkit/Chem/test_data/c6h6-cdk.smi | 217 + rdkit/Chem/test_data/witch-salts.sdf | 7345 ++++++++++++++++++++++++++ 5 files changed, 7758 insertions(+), 23 deletions(-) create mode 100644 rdkit/Chem/UnitTestSaltRemover.py create mode 100644 rdkit/Chem/test_data/c6h6-cdk.smi create mode 100644 rdkit/Chem/test_data/witch-salts.sdf diff --git a/.gitignore b/.gitignore index 1daf793ac..286731c42 100644 --- a/.gitignore +++ b/.gitignore @@ -6,6 +6,9 @@ /.project /.pydevproject +#- IDEA files +/.idea + #- Binary files __pycache__/ *.so diff --git a/rdkit/Chem/SaltRemover.py b/rdkit/Chem/SaltRemover.py index 35554fee9..0a48c3c4e 100644 --- a/rdkit/Chem/SaltRemover.py +++ b/rdkit/Chem/SaltRemover.py @@ -30,23 +30,60 @@ # # Created by Greg Landrum, Dec 2006 # - import os import re - -from rdkit import Chem -from rdkit import RDConfig +from collections import namedtuple from contextlib import closing +from rdkit import Chem, RDConfig +from rdkit.Chem.rdmolfiles import SDMolSupplier, SmilesMolSupplier + +class InputFormat: + SMARTS = 'smarts' + MOL = 'mol' + SMILES = 'smiles' + +def _smartsFromSmartsLine(line): + """ + Converts given line into a molecule using 'Chem.MolFromSmarts'. + """ + # Name the regular expression (better than inlining it) + whitespace = re.compile(r'[\t ]+') + # Reflects the specialisation of this method to read the rather unusual + # SMARTS files with the // comments. + line = line.strip().split('//')[0] + if line: + smarts = whitespace.split(line) + salt = Chem.MolFromSmarts(smarts[0]) + if salt is None: + raise ValueError(line) + return salt + +def _getSmartsSaltsFromStream(stream): + """ + Yields extracted SMARTS salts from given stream. + """ + with closing(stream) as lines: + for line in lines: + smarts = _smartsFromSmartsLine(line) + if smarts: + yield smarts + +def _getSmartsSaltsFromFile(filename): + """ + Extracts SMARTS salts from given file object. + """ + return _getSmartsSaltsFromStream(open(filename, 'r')) class SaltRemover(object): defnFilename = os.path.join(RDConfig.RDDataDir, 'Salts.txt') - def __init__(self, defnFilename=None, defnData=None): + def __init__(self, defnFilename=None, defnData=None, defnFormat=InputFormat.SMARTS): if defnFilename: self.defnFilename = defnFilename self.defnData = defnData self.salts = None + self.defnFormat = defnFormat self._initPatterns() def _initPatterns(self): @@ -56,10 +93,15 @@ class SaltRemover(object): >>> len(remover.salts)>0 True + Default input format is SMARTS >>> remover = SaltRemover(defnData="[Cl,Br]") >>> len(remover.salts) 1 + >>> remover = SaltRemover(defnData="[Na+]\\nCC(=O)O", defnFormat=InputFormat.SMILES) + >>> len(remover.salts) + 2 + >>> from rdkit import RDLogger >>> RDLogger.DisableLog('rdApp.error') >>> remover = SaltRemover(defnData="[Cl,fail]") @@ -69,22 +111,31 @@ class SaltRemover(object): >>> RDLogger.EnableLog('rdApp.error') """ - whitespace = re.compile(r'[\t ]+') if self.defnData: from rdkit.six.moves import cStringIO as StringIO inF = StringIO(self.defnData) + with closing(inF): + self.salts = [] + for line in inF: + if line: + if self.defnFormat == InputFormat.SMARTS: + salt = _smartsFromSmartsLine(line) + elif self.defnFormat == InputFormat.SMILES: + salt = Chem.MolFromSmiles(line) + else: + raise ValueError('Unsupported format for supplier.') + if salt is None: + raise ValueError(line) + self.salts.append(salt) else: - inF = open(self.defnFilename, 'r') - with closing(inF): - self.salts = [] - for line in inF: - line = line.strip().split('//')[0] - if line: - splitL = whitespace.split(line) - salt = Chem.MolFromSmarts(splitL[0]) - if salt is None: - raise ValueError(line) - self.salts.append(salt) + if self.defnFormat == InputFormat.SMARTS: + self.salts = [mol for mol in _getSmartsSaltsFromFile(self.defnFilename)] + elif self.defnFormat == InputFormat.MOL: + self.salts = [mol for mol in SDMolSupplier(self.defnFilename)] + elif self.defnFormat == InputFormat.SMILES: + self.salts = [mol for mol in SmilesMolSupplier(self.defnFilename)] + else: + raise ValueError('Unsupported format for supplier.') def StripMol(self, mol, dontRemoveEverything=False): """ @@ -146,6 +197,51 @@ class SaltRemover(object): 2 """ + strippedMol = self._StripMol(mol, dontRemoveEverything) + return strippedMol.mol + + def StripMolWithDeleted(self, mol, dontRemoveEverything=False): + """ + Strips given molecule and returns it, with the fragments which have been deleted. + + >>> remover = SaltRemover(defnData="[Cl,Br]") + >>> len(remover.salts) + 1 + + >>> mol = Chem.MolFromSmiles('CN(C)C.Cl.Br') + >>> res, deleted = remover.StripMolWithDeleted(mol) + >>> Chem.MolToSmiles(res) + 'CN(C)C' + >>> [Chem.MolToSmarts(m) for m in deleted] + ['[Cl,Br]'] + + >>> mol = Chem.MolFromSmiles('CN(C)C.Cl') + >>> res, deleted = remover.StripMolWithDeleted(mol) + >>> res.GetNumAtoms() + 4 + >>> len(deleted) + 1 + >>> deleted[0].GetNumAtoms() + 1 + >>> Chem.MolToSmiles(deleted[0]) + 'Cl' + + Multiple occurrences of 'Cl' and without tuple destructuring + >>> mol = Chem.MolFromSmiles('CN(C)C.Cl.Cl') + >>> tup = remover.StripMolWithDeleted(mol) + + >>> tup.mol.GetNumAtoms() + 4 + >>> len(tup.deleted) + 1 + >>> tup.deleted[0].GetNumAtoms() + 1 + >>> Chem.MolToSmiles(deleted[0]) + 'Cl' + """ + return self._StripMol(mol, dontRemoveEverything) + + def _StripMol(self, mol, dontRemoveEverything=False): def _applyPattern(m, salt, notEverything): nAts = m.GetNumAtoms() @@ -156,19 +252,19 @@ class SaltRemover(object): t = Chem.DeleteSubstructs(res, salt, True) if not t or (notEverything and t.GetNumAtoms() == 0): return res - else: - res = t + res = t while res.GetNumAtoms() and nAts > res.GetNumAtoms(): nAts = res.GetNumAtoms() t = Chem.DeleteSubstructs(res, salt, True) if notEverything and t.GetNumAtoms() == 0: break - else: - res = t + res = t return res + StrippedMol = namedtuple('StrippedMol', ['mol', 'deleted']) + deleted = [] if dontRemoveEverything and len(Chem.GetMolFrags(mol)) <= 1: - return mol + return StrippedMol(mol, deleted) modified = False natoms = mol.GetNumAtoms() for salt in self.salts: @@ -176,11 +272,12 @@ class SaltRemover(object): if natoms != mol.GetNumAtoms(): natoms = mol.GetNumAtoms() modified = True + deleted.append(salt) if dontRemoveEverything and len(Chem.GetMolFrags(mol)) <= 1: break if modified and mol.GetNumAtoms() > 0: Chem.SanitizeMol(mol) - return mol + return StrippedMol(mol, deleted) def __call__(self, mol, dontRemoveEverything=False): """ @@ -188,6 +285,8 @@ class SaltRemover(object): >>> remover = SaltRemover(defnData="[Cl,Br]") >>> len(remover.salts) 1 + >>> Chem.MolToSmiles(remover.salts[0]) + 'Cl' >>> mol = Chem.MolFromSmiles('CN(C)C.Cl') >>> res = remover(mol) diff --git a/rdkit/Chem/UnitTestSaltRemover.py b/rdkit/Chem/UnitTestSaltRemover.py new file mode 100644 index 000000000..0f350ec18 --- /dev/null +++ b/rdkit/Chem/UnitTestSaltRemover.py @@ -0,0 +1,71 @@ +import doctest +import unittest + +import os +from rdkit import Chem + +import Chem.SaltRemover +from Chem.SaltRemover import SaltRemover, InputFormat + +def load_tests(loader, tests, ignore): + """ Add the Doctests from the module """ + tests.addTests(doctest.DocTestSuite(Chem.SaltRemover, optionflags=doctest.ELLIPSIS)) + return tests + +class TestCase(unittest.TestCase): + def test_withSmiles(self): + remover = SaltRemover(defnData="[Na+]\nCC(=O)O", defnFormat=InputFormat.SMILES) + self.assertEqual(len(remover.salts), 2) + mol = Chem.MolFromSmiles('CC(=O)O.[Na+]') + res = remover.StripMol(mol) + self.assertEqual(res.GetNumAtoms(), 0) + + def test_withSdfFile(self): + testFile = os.sep.join( + [os.path.dirname(os.path.abspath(__file__)), 'test_data', 'witch-salts.sdf']) + remover = SaltRemover(defnFilename=testFile, defnFormat=InputFormat.MOL) + self.assertEqual(len(remover.salts), 240) + m = Chem.MolFromSmiles("Cc1onc(-c2ccccc2)c1C([O-])=NC1C(=O)N2C1SC(C)(C)C2C(=O)O.O.[Na+]") + tuple = remover.StripMolWithDeleted(m) + self.assertEqual(Chem.MolToSmiles(tuple.mol), 'Cc1onc(-c2ccccc2)c1C([O-])=NC1C(=O)N2C1SC(C)(C)C2C(=O)O.O') + self.assertEqual(len(tuple.deleted), 1) + self.assertEqual(Chem.MolToSmiles(tuple.deleted[0]), '[Na+]') + + def test_withSmiFile(self): + testFile = os.sep.join( + [os.path.dirname(os.path.abspath(__file__)), 'test_data', 'c6h6-cdk.smi']) + remover = SaltRemover(defnFilename=testFile, defnFormat=InputFormat.SMILES) + self.assertEqual(len(remover.salts), 216) + + def test_withDontRemoveEverything(self): + testFile = os.sep.join( + [os.path.dirname(os.path.abspath(__file__)), 'test_data', 'witch-salts.sdf']) + remover = SaltRemover(defnFilename=testFile, defnFormat=InputFormat.MOL) + m = Chem.MolFromSmiles('Cc1ccccc1') + mol, deleted = remover.StripMolWithDeleted(m, dontRemoveEverything=True) + # List should be empty + self.assertFalse(deleted) + self.assertEqual(m, mol) + + def test_SmilesVsSmarts(self): + # SMARTS + remover = SaltRemover(defnData="[Cl,Br]") + mol = Chem.MolFromSmiles('CN(Br)Cl.Cl') + res = remover.StripMol(mol) + self.assertEqual(res.GetNumAtoms(), 4) + self.assertEqual(Chem.MolToSmiles(res), 'CN(Cl)Br') + mol = Chem.MolFromSmiles('CN(C)C.Cl.Br') + res, deleted = remover.StripMolWithDeleted(mol) + self.assertEqual(Chem.MolToSmiles(res), 'CN(C)C') + # Because we read in SMARTS, we should output as well. Otherwise, we will have + # mismatches + self.assertListEqual([Chem.MolToSmarts(m) for m in deleted], ['[Cl,Br]']) + # SMILES + remover = SaltRemover(defnData="Cl", defnFormat=InputFormat.SMILES) + mol = Chem.MolFromSmiles('CN(Br)Cl.Cl') + res = remover.StripMol(mol) + self.assertEqual(res.GetNumAtoms(), 4) + self.assertEqual(Chem.MolToSmiles(res), 'CN(Cl)Br') + +if __name__ == '__main__': # pragma: nocover + unittest.main() diff --git a/rdkit/Chem/test_data/c6h6-cdk.smi b/rdkit/Chem/test_data/c6h6-cdk.smi new file mode 100644 index 000000000..817298880 --- /dev/null +++ b/rdkit/Chem/test_data/c6h6-cdk.smi @@ -0,0 +1,217 @@ +c1ccccc1 +C1=CC1C2C=C2 +C1=CC2C=CC12 +C1=CC2C3C1C23 +C12C3C1C4C2C34 +C13C2C4C1C2C34 +C#CC=CC=C +C#CCC1C=C1 +C#CC1C=CC1 +C#CC1C2CC12 +C1=CCC=C=C1 +C=C=CC1C=C1 +C=CC1C=C=C1 +C=1=CC2CC2(C=1) +C=C1C=CC=C1 +C=CC=1C=CC=1 +C=CC=C1C=C1 +C1=CC1C2=CC2 +C1=CC2C=C2(C1) +C1=CC2=CC1C2 +C1=CC2CC2(=C1) +C1=CC2=CCC12 +C1=CC2=CC2(C1) +C=C1C2C=CC12 +C=CC1C2C=C12 +C1=C2CC3C1C23 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0963 -5.4561 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 + 6.8652 -5.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9842 -6.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5152 -5.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5317 -4.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 10 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 8 4 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 2 0 0 0 0 + 10 14 1 0 0 0 0 +M END +> (235) +IX + +> (235) +Camphorate + +$$$$ + + -ISIS- 06260922352D + + 13 14 0 0 0 0 0 0 0 0999 V2000 + 7.5083 -6.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7679 -6.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2613 -7.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5339 -6.0307 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 + 6.9789 -5.4183 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 + 7.7359 -5.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1144 -6.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1144 -4.7627 0.0000 O 0 0 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4.7127 -2.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7917 -4.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9083 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9088 -2.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1936 -4.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4 3 2 0 0 0 0 + 6 7 1 0 0 0 0 + 2 5 1 1 0 0 0 + 6 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 1 2 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 4 1 0 0 0 0 + 10 11 2 0 0 0 0 + 5 6 1 0 0 0 0 + 10 12 1 0 0 0 0 +M END +> (238) +JA + +> (238) +N-Acetyl-leucinate + +$$$$ +Fluorophosphate + -ISIS- 02051101172D +dummy salt code + 5 4 0 0 0 0 0 0 0 0999 V2000 + 6.8750 -4.9000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 + 6.8750 -4.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0583 -4.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8709 -5.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7000 -4.8957 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 +M END +> (239) +K1 + +> (239) +Fluorophosphate + +$$$$ +BF3 - Bortrifluoride + -ISIS- 02061100122D +dummy salt 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