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baker-laboratory / RoseTTAFold-All-Atom

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More than one bond in the covale_inputs section #40

Open pstansfeld opened 8 months ago

pstansfeld commented 8 months ago

A minor feature request for multiple covalent bonds between a single protein and a single ligand would be wonderful, if possible.

tydingcw commented 8 months ago

This should be possible like so: 1 bond "[((\"A\", \"74\", \"ND2\"), (\"B\", \"1\"), (\"CW\", \"null\"))]" 2 bonds "[((\"A\", \"74\", \"ND2\"), (\"B\", \"1\"), (\"CW\", \"null\")), ((\"A\", \"74\", \"ND2\"), (\"B\", \"1\"), (\"CW\", \"null\"))]"

pstansfeld commented 8 months ago

Thanks @tydingcw. I did try this syntax before posting my feature request, but to no avail. I have reached out separately to @r-krishna. If you have a different experience, do let me know. Thanks! :)

czzhw1603 commented 2 weeks ago

Thanks @tydingcw. I did try this syntax before posting my feature request, but to no avail. I have reached out separately to @r-krishna. If you have a different experience, do let me know. Thanks! :)

Hello, I had the same problem, have you solved it yet? How should I solve it? Thanks!!!