2021-10-28 Meeting notes

General updates

• CD – Last meeting, we decided to push forward with ELF1 conformer generation.

• CD – Today I’m going to talk about differences I found in charge assignment with both toolkits when running with no optimization on MiniDrugBank.

Differences in charge assignment

• CD – We need to ensure that, when we plug the same conformer into the partial charge generation methods, we get the same partial charges out.

• OM – What are the possible root causes?

  • Difference in AM1 implementation

  • Difference in BCCs are applied

  • Difference in chemical perception

  • CD – Can OE return just AM1-Mulliken charges?

    • LW – Yes: openeye: oequacpac.OEAM1Charges

• CD – Computing power issue – Analyzing 90 molecules took my computer 12 horus

  • OM – Do you have access to CU summit?

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