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v0.3.0
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@diogomart diogomart released this 15 Jan 21:26
· 891 commits to develop since this release
v0.3.0
26e9ba2
  • RDKit replaces OpenBabel
  • tertiary amides are rotatable if the nitrogen substituents are different
  • fix OpenBabel inconsistency in which some anilines were kept rigid (#7)
  • fix incorrect typing of nitrogens with +1 formal charge (ccsb-scripps/AutoDock-Vina#64)
  • add Boron atom type
  • aromatic sulfur now type S instead of SA (not H-bond acceptor anymore)
  • drop pH option from MoleculePreparation
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