better shape of rings after minimization - CRDGEN-260 #81
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Looks like the build error is real: |
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Hey @ZontaNicola - I'm good with this, but it currently has merge conflicts. Would you address those so I can merge this? By the way - if you do your development in a branch (rather than on master), I can fix merge failures myself. |
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Thanks, @ZontaNicola |
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@d-b-w I didn't get any conflicts merging this, just wanted to double check |
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Looks good |
d-b-w
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Reported in the schrodigner bug tracker as SHARED-7789 Our performance monitoring tests noticed that coordgen got about 10x slower after PR schrodinger#81. I guess the inner loop of minimization must be hitting the max pretty frequently! We should address that too. (this doubles the max iterations from before schrodinger#81, but that's ok because schrodinger#81 halved the calls to this function)
d-b-w
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Apr 8, 2021
Reported in the schrodigner bug tracker as SHARED-7789 Our performance monitoring tests noticed that coordgen got about 10x slower after PR schrodinger#81. I guess the inner loop of minimization must be hitting the max pretty frequently! We should address that too. (this doubles the max iterations from before schrodinger#81, but that's ok because schrodinger#81 halved the calls to this function) Before this change: slowest: 1.442s average: 0.044s molecules above 0.1s: 566 molecules above 1s: 9 after this change: slowest: 0.151s average: 0.006s molecules above 0.1s: 12 molecules above 1s: 0
d-b-w
added a commit
that referenced
this pull request
Apr 9, 2021
Reported in the schrodigner bug tracker as SHARED-7789 Our performance monitoring tests noticed that coordgen got about 10x slower after PR #81. I guess the inner loop of minimization must be hitting the max pretty frequently! We should address that too. (this doubles the max iterations from before #81, but that's ok because #81 halved the calls to this function) Before this change: slowest: 1.442s average: 0.044s molecules above 0.1s: 566 molecules above 1s: 9 after this change: slowest: 0.151s average: 0.006s molecules above 0.1s: 12 molecules above 1s: 0
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this increases strength of constraints for non-macrocycle rings and make minimization more efficient. (we used to run it twice).
added automated test on one of the structures linked to the case (CRDGEN-260)
manual checked the others
minimization still doesn't seem to converge on these structures (we're probably wasting computation time there) but the resut looks good