joaomcteixeira
commented
2 years ago We have talked about this in the past. I agree with having this tool, I also find it very useful.
El mié., 19 ene. 2022 14:08, Rodrigo V Honorato @.***> escribió:
Is your tool request related to a problem? Please describe. When we have a multi-model ensemble we need to use pdb_splitmodel and then (in disk) find the appropriate model we want.
Describe the solution you'd like pdb_selmodel would select a given MODEL in a ensemble or a range of models:
$ pdb_selmodel -1 1ccm.pdb $ pdb_selmodel -1:5 1ccm.pdb
In case the input is not an ensemble it could instead just return the same pdb instead of an error, then it would not break any pipelines.
Does any of the existing tools or a combination of them do what you want? No, but pdb_splitmodel + scripting does the trick.
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Is your tool request related to a problem? Please describe. When we have a multi-model ensemble we need to use
pdb_splitmodeland then (in disk) find the appropriate model we want.Describe the solution you'd like
pdb_selmodelwould select a givenMODELin a ensemble or a range of models:In case the input is not an ensemble it could instead just return the same pdb instead of an error, then it would not break any pipelines.
Does any of the existing tools or a combination of them do what you want? No, but
pdb_splitmodel+ scripting does the trick.