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`CCC(CC=C(N)[O])C(=[NH2+])[O-]`
When generating resonance structures for this molecule, there are 12 entries, while RMG predicts 6 entries. The extra 6 entries are molecules with +1 charge. Need to…
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This is related to the following question: https://groups.google.com/forum/#!topic/thunderstorm-users/lhAkmVo6K6s
The proposed solution is: add an option to flatten the results in the merge panel. Fo…
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From the sporotrichosis community I got a request which molecules would be great to screen against sporotrichosis too. I would suggest the fenarimols as a first choice as we have plenty synthesized. W…
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Hi, team:
I want to number a series of molecules , is OPSIN capable of this task？
thanks！
 from atomic coordinates & masses
- Visualise principal axes (eigenvectors of inertia tensor), e.g. as dotted lines through the center of mass?
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Please post some examples of the parameterization of the small molecules containing charged centers e.g., nitrogen containing heterocycles at physiological pH. or guidelines to treat such centers.
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- Improve quality of both molecule and reaction images
- @tdudgeon has a solution
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This workshop assumes that all are consistently using `pipenv` in order to manage Python dependencies, however, there were multiple participants who were instead required to use conda.