primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Incorrect rotatable bonds in complex cyclic compounds. #354

Closed primaryodors closed 9 months ago

primaryodors commented 9 months ago

The example of eucalyptol shows more rotatable bonds than are actually in the molecule:

test/bond_rotation_test "O2C1(CCC(CC1)C2(C)C)C"
Bond C2-C7 can rotate.
Bond C2-C11 can rotate.
Bond C5-C6 can rotate.
Bond C6-C7 can rotate.
Bond C8-C9 can rotate.
Bond C8-C10 can rotate.

This is causing garbage such as the following to happen: image