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Added access to OpenEye mols and SMILES
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@seamm seamm released this 21 Nov 22:27
· 21 commits to main since this release
2024.11.21
caec4a8
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GPG key ID: B5690EEEBB952194
Learn about vigilant mode.
  • Added the ability to create a system from an OpenEye molecule and vice versa. This gives access to the OpenEye toolkit for generating conformers, etc.
  • Added the ability to create a system from a SMILES string and create the SMILES string from a system using OpenEye.
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