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Implemented in openff.benchmark.utils. Can be as simple as a function that takes as input group/company code (3-letter), all molecules (with predefined conformers, if present). Will then produce a mapping of identifiers to molecule objects as: COM-XXXXX-YY
three-letter company code (COM)
molecule-index (XXXXX)
numerical conformer-index (YY); 01, 02, 03,…
Note that with this approach, each molecule submitted in the dataset will have exactly one conformer. We would not be stacking multiple conformers into each Molecule.
The text was updated successfully, but these errors were encountered:
Implemented in
openff.benchmark.utils
. Can be as simple as a function that takes as input group/company code (3-letter), all molecules (with predefined conformers, if present). Will then produce a mapping of identifiers to molecule objects as: COM-XXXXX-YYNote that with this approach, each molecule submitted in the dataset will have exactly one conformer. We would not be stacking multiple conformers into each Molecule.
The text was updated successfully, but these errors were encountered: