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Add to Personal Library Tool

Tony Schaefer edited this page Dec 29, 2020 · 4 revisions

This tool can be used to add substituents, ligands, or rings to your personal AaronTools library. To preview a structure before adding it to your library, leave the "name" entry blank.

Substituents

To add a substituent, select the atoms belonging to that substituent. You may also enter conformer information that can be used by AARON for conformer searches. New substituents will also create a new selector.

Ligands

To add a ligand, select the atoms belonging to that ligand. If the ligand has non-bonding key atoms (e.g. H-bonding key atoms), you will have to select all key atoms and press "set key atoms to current selection".

Rings

To add a ring, select the path AaronTools should walk around the ring.