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# Database
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# SQL database
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XXX |
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\ No newline at end of file |
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A lot of meta-data related to the CC is stored in a PostgreSQL database called `chemical_checker_<yyyy>_<mm>`. Tables are listed in **alphabetical order**.
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## Central tables
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The most important tables of the CC are:
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* `datasets`
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* It contains [dataset specifications](datasets).
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* Every time a dataset is stored in the CC, this table should be updated.
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* `general_properties`
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* Compound properties such as molecular weight or Lipinski's rule of 5 violations.
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* :warning: This table is currently called `physchem`.
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* `libraries`
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* Abbreviation and description of compound libraries.
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* :warning: This table is currently called `library_description`
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* `pubchem`
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* CID, name and synonyms of molecules.
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* `structure`
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* It contains `inchikey` and `inchi`.
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* This is an evergrowing table. Every time a molecule is seen by the CC, it should be stored here.
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## Analysis tables
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Analysis tables, typically related to exemplary datasets.
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* `coordinate_clust_paired_conditionals`
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* Conditional probabilities between clusters in different datasets.
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* `coordinate_conditionals`
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* Conditional probabilities between similar molecules in different datasets.
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* `coordinate_correlation`
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* Canonical correlation analysis between datasets.
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* `coordinate_paired_conditionals`
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* Paired conditional probabilities between similar molecules in different datasets.
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* `coordinate_ranks`
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* Coincidence of ranks between pairs of similar molecules in different datasets.
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* `scores`
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* Popularity, singularity and mappability scores.
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* `similarity_inference_performance`
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* Performance analysis of the similarity inference.
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* :warning: This table is currently called `mapper_performance`.
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## Auxiliary tables for the production phase
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The pipeline requires some
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* `data`
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* Mainly used to guide the downloads.
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* Whether it is necessary to download again, whether it is a frozen dataset, etc.
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* :thinking: I am not sure this table is necessary.
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* `sims_versions`
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* This is relevant to the full similarity vectors, especially.
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* It tells, for each molecule and coordinate, when was the `sims1` calculated and stored in the `./molecules/` directories.
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* :warning: This table is currently called `distance_versions`.
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## Auxiliary tables for the CC web app
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The [CC web app](http://chemicalchecker.org) requires some auxiliary tables.
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* `coordinate_proj_lims`
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* Contains the number of molecules, and `(xlim, ylim)` of the projections.
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* `library_compounds`
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* Belonging of compounds to exemplary libraries.
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* :warning: This table is currently called `libraries`
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* `lookup`
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* Fast database lookup.
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* `projections`
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* `(x,y)` coordinates of the 2D projections.
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* `showtargets`
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* Targets to show in the molecule cards.
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* `showtargets_description`
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* Annotations of protein targets. |
