Support for any ligand molecule #161
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Can you provide an example of a ligand you're trying to use? |
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There is no specific ligand, I am trying to come up with a general scheme for dealing with any unrecognized ligand. Shoud I somehow edit the source code? |
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I would start by looking at https://github.com/jensengroup/propka/blob/master/propka/ligand.py and https://github.com/jensengroup/propka/blob/master/propka/ligand_pka_values.py for ideas about how to generalize ligand support. |
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Thank You. |
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How can I determine that contribution to pKa from coulomb interaction between two groups depends on the total value of pKa of these groups?.. In other words, than adding a new ligand, how can a new line in interaction matrix be constructed? |
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Hello!
How do I make propka work with a ligand that is not among 18 ligands that are recognized?
Regards,
Demid Osipov
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