Patch for trans-carboxylic acids #721
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jkausrelay
commented
Apr 13, 2022
jkausrelay
commented
- ELF10 will filter out unphysical conformers where the -OH is hydrogen bonded to the C=O
- This can result in a molecule with no conformers causing charge generation to fail
- Patch by turning off hydrogen sampling and trying again in this case (see Charge generation is failing openforcefield/openff-toolkit#346 (comment))
jkausrelay
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maxentile and
proteneer
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maxentile
badisa
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Apr 13, 2022
maxentile
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Apr 14, 2022
| @@ -0,0 +1,39 @@ | |||
| mobley_820789 | |||
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Clarification: is this from freesolv.sdf?
(If so, may be more convenient in a later PR if I modified fetch_freesolv() to return a dict mol_name -> mol instead of a list of mols...)
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Yes, it could be useful for later.
maxentile
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Apr 14, 2022
Reducing need to create an SDF file to index into freesolv by name in #721 (comment)
proteneer
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Apr 14, 2022
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