Commit ⋅ MobleyLab/chemper

Showing 2 of 2 files from the diff.

chemper/mol_toolkits/cp_openeye.py changed.

chemper/graphs/cluster_graph.py changed.

@@ -297,7 +297,7 @@

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        connected: boolean
            True if atom2 is a direct neighbor or atom1
        """
        if not isinstance(atom2, oechem.OEAtomBase):
        if not isinstance(atom2.atom, oechem.OEAtomBase):
            return False
        return self.atom.IsConnected(atom2.atom)


@@ -329,7 +329,7 @@

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            molecule this atom is stored in
        """
        mol = oechem.OEMol(self.atom.GetParent())
        self.atom = mol.GetAtom(oechem.OEHasAtomIdx(self._index))
        self.atom = mol.GetAtom(oechem.OEHasAtomIdx(self._idx))
        return Mol(mol)

# =======================================

@@ -689,7 +689,6 @@

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                # sum up score for every entry in the atom and storage set
                score = 0
                for sa, a in zip(storage_set, atom_set):
                    print(a)
                    if isinstance(sa, self.BondStorage):
                        score += sa.compare_bond(a)
                    else:

Files		•	•	•	Coverage
chemper	1,952	1,745	0	207	89.40%
Project Totals (11 files)	1,952	1,745	0	207	89.40%

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TRAVIS_PYTHON_VERSION=3.6
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TRAVIS_PYTHON_VERSION=3.6
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coverage:
  ignore:
    - test/.*
    - compare/.*
    - test_helper.py
    - setup.py
  status:
    patch: false
    project:
      default:
        threshold: 80%
comment:
  layout: "header"
  require_changes: false
  branches: null
  behavior: default
  flags: null
  paths: null

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297	297		connected: boolean
298	298		True if atom2 is a direct neighbor or atom1
299	299		"""
300		-	if not isinstance(atom2, oechem.OEAtomBase):
	300	+	if not isinstance(atom2.atom, oechem.OEAtomBase):
301	301		return False
302	302		return self.atom.IsConnected(atom2.atom)
303	303

329	329		molecule this atom is stored in
330	330		"""
331	331		mol = oechem.OEMol(self.atom.GetParent())
332		-	self.atom = mol.GetAtom(oechem.OEHasAtomIdx(self._index))
	332	+	self.atom = mol.GetAtom(oechem.OEHasAtomIdx(self._idx))
333	333		return Mol(mol)
334	334
335	335		# =======================================

689	689		# sum up score for every entry in the atom and storage set
690	690		score = 0
691	691		for sa, a in zip(storage_set, atom_set):
692		-	print(a)
693	692		if isinstance(sa, self.BondStorage):
694	693		score += sa.compare_bond(a)
695	694		else:

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1	coverage:
2	ignore:
3	- test/.*
4	- compare/.*
5	- test_helper.py
6	- setup.py
7	status:
8	patch: false
9	project:
10	default:
11	threshold: 80%
12	comment:
13	layout: "header"
14	require_changes: false
15	branches: null
16	behavior: default
17	flags: null
18	paths: null