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ALOGPS can't predict fragment

Open hliu56 opened this issue 3 months ago • 2 comments

Hi,

I was trying to get the itp file for this molecule: CCCCCCCCCC[N+](C)(C)C

I run this command: python -m auto_martini --smi "CCCCCCCCCC[N+](C)(C)C" --mol DTAM --top DTAM.itp and get this error: ALOGPS can't predict fragment: [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

Could you help me how to cope with this issue?

Thanks!

hliu56 avatar Nov 25 '24 16:11 hliu56