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primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Eucalyptol rings. #355

Closed primaryodors closed 9 months ago

primaryodors commented 9 months ago

Fixes #354 the problem of incorrect rotatable bonds in molecules like eucalyptol where a cycle is connected to a chain that spans across two of its atoms.

primaryodors commented 9 months ago

Express unit tests are all passing. Testing a dock of eucalyptol in a receptor as well as running master tests. This PR contains a change from heap allocation to stack allocation and might resolve the problem in #353 .

primaryodors commented 9 months ago

Master test passed.

primaryodors commented 9 months ago

Docking test succeeded.