RosettaCommons / rosetta

The Rosetta Bio-macromolecule modeling package.
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BLAST version in fragmentation tools for ab initio #92

Open NooraAz opened 1 month ago

NooraAz commented 1 month ago

There is a version incompatibility between the nr library and the BLAST version that causes the following error when running make_fragments.pl:

[fastacmd] ERROR: ERROR: Cannot initialize readdb for nr database

That's because the default nr library is upgraded to V5, but fastacmd can only read V4. There are two options here:

  1. Downgrading nr library
  2. Upgrading BLAST

The new BLAST is faster, but it needs more work and rewriting of code. Downgrading nr is an easier fix.

I want to know your opinion, before working on it, should we downgrade nr or upgrade BLAST? And of course, I would appreciate any help in fixing this.

dgront commented 1 month ago

This question can be translated into: "how many people use the original nn_make script?"

From my perspective, users typically used to get fragments from Robetta server, or from the newer version of frag_picker. If this is the case, I'd argue to downgrade the nr DB.

Please also notice, that make_fragments.pl script calls secondary structure predictors (PsiPred, Juffo, etc) which also run blast. You'd have to ensure this still work after the upgrade.

Best, Dominik Gront

sob., 13 lip 2024 o 21:57 Noora Azadvari @.***> napisał(a):

There is a version incompatibility between the nr library and the BLAST version that causes the following error when running make_fragments.pl:

[fastacmd] ERROR: ERROR: Cannot initialize readdb for nr database

That's because the default nr library is upgraded to V5 https://www.biostars.org/p/436501/, but fastacmd can only read V4. There are two options here:

  1. Downgrading nr library
  2. Upgrading BLAST

The new BLAST is faster, but it needs more work and rewriting of code. Downgrading nr is an easier fix.

I want to know your opinion, before working on it, should we downgrade nr or upgrade BLAST? And of course, I would appreciate any help in fixing this.

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