RosettaCommons / RosettaCommons/rosetta

using identify_cdr_cluster with pyigclassify2

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Description

Hi all

I'm now trying to label CDR in my antibody structure using identify_cdr_cluster command in rosetta

I heard that Pyigclassify2 database can be used in rosetta and to use Pyigclassify2 DB

just download pyigclassify2 DB and put all of them in rosetta/main/database/sampling/antibodies.
but even after I download and put pyigclassify2 DB into rosetta/main/database/sampling/antibodies,

identify_cdr_cluster used rosetta/main/database/sampling/antibodies/cluster_center_dihedrals.txt which was used without pyigclassify2 DB

the downloaded pyigclassify2 DB is like below

pyig_ab_mmcif.tar.gz pyig_cluster_mmcif.tar.gz pyig_domain.fasta pyig_readme.txt
pyig_cdr_data.txt.gz pyig_domain_data.txt.gz pyig_mmcif.tar.gz

to use pyigclassify2 in rosetta, should I do some kind of editing of this file ?

or is there any other thing that I miss ?

Thanks in advance

reagards

croshong

Contributor guide

Open the contributing guide

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Start by tracing identify_cdr_cluster and checking rosetta/main/database/sampling/antibodies, especially cluster_center_dihedrals.txt, alongside the listed Pyigclassify2 files. Determine whether the command is expected to read those files or needs a separate configuration or conversion step; done means the supported setup or missing integration is clearly identified.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp
Domain
cli, data
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Quiet
Clarity
Needs clarification
Newbie friendliness
25/100

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