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Re: [Jmol-users] Getting Jmol to detect cation-pi interactions reliably
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From: <m0...@ya...> - 2026-05-30 22:23:57
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Dear Bob and Mark, I have prepared a document "Cation-Pi in Jmol" detailing desired output.Also the CaPTURE server outputs for two examples.I was wrong thinking that CaPTURE does not work -- it does not work when you specify a PDB ID code.It DOES work when you UPLOAD a PDB file. All files are available here: https://www.dropbox.com/scl/fo/dhqxr2cscwlcuqgzf2lcr/AEfZ_g0nstLAaECau1Ye6KI?rlkey=v84oin9mojxdxurwdu52n7ulv&dl=0 I do not see computational methods in the 1999 PNAS paper (also at the above link).Mark, where did the Python computational procedure come from? It would be really fabulous if reliable energy-based cation-pi determination can be incorporated into Jmol! -Eric On Friday, May 29, 2026 at 03:51:09 PM EDT, Robert Hanson <ha...@st...> wrote: OK, well, I think it's just this module: https://raw.githubusercontent.com/chemosim-lab/ProLIF/refs/heads/master/prolif/fingerprint.py Eric, what are you looking for here? What are the inputs and outputs? Bob |
