Lily Wang
Lily Wang
**Describe the bug** This is a repeated problem on my Mac OS Catalina (10.15.7). I haven't tried other architectures. On the Linux cluster the package works very well as installed,...
**Describe the bug** This is maybe more of an issue for requests and alembic, but using the default provided environment in the Quickstart environment I can't run the notebook on...
**Is your feature request related to a problem? Please describe.** I spent some time debugging a silly error where I passed in a list of keyword ObjectIds instead of a...
**Is your feature request related to a problem? Please describe.** The toolkit allows you to select which toolkit_registry you would like to use for individual methods, but as soon as...
**Is your feature request related to a problem? Please describe.** ValenceDict has a number of restrictions that require the length of the key to be no more than 4 atoms....
**Is your feature request related to a problem? Please describe.** Some time ago, the charge model changed from ELF10 to single-conformer AM1BCC without many people noticing, [possibly unintentionally](https://github.com/openforcefield/openff-toolkit/issues/990#issuecomment-902891725). This seems...
**Describe the bug** This is odd, hopefully it's not because I've misunderstood how the charge assignment works. I seem to be getting different charges from `create_openmm_system` depending on how the...
**Is your feature request related to a problem? Please describe.** Currently `RDKitToolkitWrapper._elf_compute_electrostatic_energy` computes the energy for one conformer at a time. Perhaps it would be easier and more efficient to...
**Is your feature request related to a problem? Please describe.** The "warning" `(not error because allow_undefined_stereo=True)` is not actually a warning emitted by the `warnings` module, but instead logged at...
**Describe the bug** A clear and concise description of what the bug is. ~Checking molecule equality for molecules with dummy atoms raises an error because the equality check first checks...