pierrepo / PBxplore

A suite of tools to explore protein structures with Protein Blocks :snake:
https://pbxplore.readthedocs.org/en/latest/
MIT License
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[WIP] K-means #106

Open jbarnoud opened 8 years ago

jbarnoud commented 8 years ago

To do:

pierrepo commented 8 years ago

Dear @jbarnoud and @HubLot can you please complete this PR?

HubLot commented 8 years ago

I can manage the integration of the k-means into PBxplore (and documentation). But before that, I have to know if the k-means implementation is correct and finished.

jbarnoud commented 8 years ago

I'll do it. I got stuck at testing if the implementation is correct as I do not really have a reference to compare with.

On 08-04-16 13:58, Hub wrote:

I can manage the integration of the k-means into PBxplore (and documentation). But before that, I have to know if the k-means implementation is correct and finished.

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alexdb27 commented 8 years ago

simulated data do not work ?

jbarnoud commented 8 years ago

I got stuck at finding simulated data that were not too artificial to be relevant. I'll have a new look at this this week-end.

On 08-04-16 14:27, Alexandre G. de Brevern wrote:

simulated data do not work ?

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alexdb27 commented 8 years ago

you have not simulated data ?

jbarnoud commented 8 years ago

I did some tests. I'll have to go back to it.

On 08-04-16 14:33, Alexandre G. de Brevern wrote:

you have not simulated data ?

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pierrepo commented 8 years ago

Maybe if your implementation gives similar results to what is obtained with scikit-learn (http://scikit-learn.org/stable/modules/generated/sklearn.cluster.KMeans.html) it should be ok?

jbarnoud commented 8 years ago

On 08/04/16 15:14, Pierre Poulain wrote:

Maybe if your implementation gives similar results to what is obtained with scikit-learn (http://scikit-learn.org/stable/modules/generated/sklearn.cluster.KMeans.html) it should be ok?

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No because I used completely different definitions for the centers and the distances.

pierrepo commented 8 years ago

Hi @jbarnoud Could you have a look to this WIP?

alexdb27 commented 8 years ago

hello, how is it ?

pierrepo commented 8 years ago

After discussion with @jbarnoud We probably keep this feature for another release of PBxplore. @jbarnoud is it possible to remove all trace of clustering from the master branch?

jbarnoud commented 8 years ago

On 27/06/16 18:56, Pierre Poulain wrote:

After discussion with @jbarnoud https://github.com/jbarnoud We probably keep this feature for another release of PBxplore. @jbarnoud https://github.com/jbarnoud is it possible to remove all trace of clustering from the master branch?

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It is in my TODO list for tomorrow. In a miraculous universe where I manage to follow my plans, there should be a PR very soon.

By the way, this PR is a working tool. You can play with it if PBkmeans if you want to have fun.

alexdb27 commented 8 years ago

Ok Le 27 juin 2016 18:56, "Pierre Poulain" notifications@github.com a écrit :

After discussion with @jbarnoud https://github.com/jbarnoud We probably keep this feature for another release of PBxplore. @jbarnoud https://github.com/jbarnoud is it possible to remove all trace of clustering from the master branch?

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alexdb27 commented 8 years ago

PR for what

jbarnoud commented 8 years ago

This PR (#106) implements PBkmeans.

I have a branch somewhere that makes hclust work with python only. But ward is not available because of an issue in scipy.

I will submit a PR to remove all traces of clustering in PBxplore. It is not very difficult to have something that will somehow group sequences, but I would like to assess the strength and drawbacks of the different algorithms rather than just releasing an algo at random.

pierrepo commented 8 years ago

@jbarnoud can I add this branch to Pbxplore repo?

pierrepo commented 8 years ago

@jbarnoud can I add this branch to Pbxplore repo?

jbarnoud commented 8 years ago

On 04/07/16 15:18, Pierre Poulain wrote:

@jbarnoud https://github.com/jbarnoud can I add this branch to Pbxplore repo?

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Nobody reviewed it. Neither the code nor the science behind it.

pierrepo commented 8 years ago

@jbarnoud but as a "dev_pbkmeans" branch? So that you can clean/remove the clustering from the master branch.

jbarnoud commented 8 years ago

Why not. Le 4 juil. 2016 3:46 PM, Pierre Poulain notifications@github.com a écrit :@jbarnoud but as a "dev_pbkmeans" branch? So that you can clean/remove the clustering from the master branch.

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pierrepo commented 7 years ago

Hi @jbarnoud I changed the target branch for this PR. Could you refresh the PR?