xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
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Clean up conformer_generator module #16

Closed xiaoruiDong closed 2 years ago

xiaoruiDong commented 2 years ago

The major focus on this PR is really to reduce the usage of Copy functions to save time.

First commit

Second commit Fix self.min_iters and self.max_iters called before creation

Third commit Replace mol.Copy; mol.RemoveAllConformers() to 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