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I used easy-cluster to cluster many structures into a cluster DB. I want to update the cluster DB by clustering additional .pdb files.
How can I incrementally add the structures to the structure DB without the need to re-cluster everything?
I guess one very simple option is to create a DB of cluster representatives and to search against it to map to the closest existing representative.
But I also saw that foldseek has updatecluster. I tried using it but it didn't work. I got an error saying: Database db1/ needs header information
which sounds like it was expecting a fasta file, and not a .pdb structure folder
Did I get wrong? How could I update the cluster DB elegantly?
this is the command I ran: foldseek clusterupdate db1/ db2/ clustered_1_cluster.tsv ./mapped ./new_clustered_2 tmp
db1 and db2 are folders with pdb files. clustered_1_cluster.tsv is the output of the first clustering which I wanted to add to it new members.
Hi!
Thanks again for this wonderful tool!
I used easy-cluster to cluster many structures into a cluster DB. I want to update the cluster DB by clustering additional .pdb files.
How can I incrementally add the structures to the structure DB without the need to re-cluster everything?
I guess one very simple option is to create a DB of cluster representatives and to search against it to map to the closest existing representative.
But I also saw that foldseek has
updatecluster
. I tried using it but it didn't work. I got an error saying:Database db1/ needs header information
which sounds like it was expecting a fasta file, and not a .pdb structure folder
Did I get wrong? How could I update the cluster DB elegantly?
this is the command I ran:
foldseek clusterupdate db1/ db2/ clustered_1_cluster.tsv ./mapped ./new_clustered_2 tmp
db1
anddb2
are folders with pdb files.clustered_1_cluster.tsv
is the output of the first clustering which I wanted to add to it new members.foldseek Version: ca58f9b
Thank you very much!
David
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