Closed xiaoruiDong closed 2 years ago
The major focus on this PR is really to reduce the usage of Copy functions to save time.
Copy
First commit
mol.Copy().GetConformer
mol.Copy
dict_to_mol
mol_to_dict
Second commit Fix self.min_iters and self.max_iters called before creation
self.min_iters
self.max_iters
Third commit Replace mol.Copy; mol.RemoveAllConformers() to mol.Copy(quickCopy=True)
mol.Copy; mol.RemoveAllConformers()
mol.Copy(quickCopy=True)
Fourth commit Refactorize the embedded module to avoid repeated blocks and make implementation of new embedders easier (maybe?)
Fifth commit Renumber the optimized mol according to atom map numbers
The major focus on this PR is really to reduce the usage of
Copy
functions to save time.First commit
mol.Copy().GetConformer
is avoided.mol.Copy
is avoided if the upstream function makes a copy already.dict_to_mol
andmol_to_dict
such that only a single molecule object will be createdSecond commit Fix
self.min_iters
andself.max_iters
called before creationThird commit Replace
mol.Copy; mol.RemoveAllConformers()
tomol.Copy(quickCopy=True)
Fourth commit Refactorize the embedded module to avoid repeated blocks and make implementation of new embedders easier (maybe?)
Fifth commit Renumber the optimized mol according to atom map numbers