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0.2.0

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@joanimato joanimato released this 15 Oct 22:56
· 51 commits to develop since this release
0.2.0
e732e62
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Learn about vigilant mode.

What's Changed

  • Remove unused code by @diogomart in #20
  • Compute ring energies to decide axial vs equatorial conformation by @joanimato in #17
  • Flip amine substituents inside ring structure by @joanimato in #21
  • fix energy optimization bug in optimize_conformers function by @joanimato in #31
  • ring_minimize ff choice and threshold adjustment by @joanimato in #33
  • rename package scrubber to molscrub by @diogomart in #35

Full Changelog: 0.1.1...0.2.0

Contributors

diogomart and joanimato
Assets 2
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