Compbio middleware: Difference between revisions

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= Essential =
= Essential =
* [[Python]] - 2.7 series
* [[Python]] - 2.7 series
* [[AMSOL]] - atomic charge and desolvation penalty calculations required for database building.
* [[Install AMSOL]]  [[AMSOL]] - atomic charge and desolvation penalty calculations required for database building.
* [[Omega]] by [[OpenEye]] - [[conformation generation]] required for database building.
* [[Omega]] by [[OpenEye]] - [[conformation generation]] required for database building.
* [[Matplotlib]] - currently only needed for analysis plots (enrichment)
* [[Matplotlib]] - currently only needed for analysis plots (enrichment)

Revision as of 15:36, 13 March 2014

We define middleware here to mean whatever comes between your application and the operating system. If you have a better name for it, tell us.

Essential

Recommended

  • rdkit - recommended and soon to be essential for the DOCK 3.7 pipeline.
  • OGS/GE - queuing system. OpenGridEngine is included in Centos and you do not need to install it separately.


Set up psql/rdkit from scratch

Psql.

rdkit.


Drupal.


Chemaxon.


mysql.

openbabel.

wiki


Return to So you want to set up a lab.