RaMP Creation Package

This repository contains the source code that was used to create RaMP - a Relation database of Metabolic Pathways (https://www.ncbi.nlm.nih.gov/pubmed/29470400). RaMP is a conglomerate of 4 different databases (KEGG, Reactome, HMDB, and WikiPathways), which includes pathways and annotations for genes and metabolites. The database also includes chemical properties and chemical class annotations from HMDB, ChEBI and LIPIDMAPS.

Note that the files here are NOT RaMP but merely the scripts used to create RaMP.

These scripts are used to build the RaMP database from scratch. You can download SQLite databases for the current and previous versions of RaMP in the repo for the RaMP R Package: https://github.com/ncats/RaMP-DB/tree/main/db

The Basics

Here is the overall workflow for getting the mySQL database up and running:

1. git clone this repository
2. Run main.py successfully - the purpose is to create a file for each table in the RaMP DB Schema in the /misc/sql folder.
3. Run ad_hoc_cross_check_met_harmony.py to check for bad mergers based on inconsistent molecular weights
4. update the optionalVersionOveride = "2.6.2", and optionalVersionNote in mainSqliteDBLoad.py
5. Run mainSqliteDBLoad.py to create and populate the new SQLite database. It will be saved to "src/schema"
6. You can now query the database!

Environment set-up

• Create and activate a python virtual environment
  • python -m venv .venv
  • source .venv/bin/activate
• install dependencies
  • pip install -r requirements.txt

Python

RaMP was built using using python 3.8, which must be downloaded here: https://www.python.org/downloads/ Make certain that you have python 3.8 or later.

Integrated Development Environment

Using an IDE makes writing code much simpler.

One option is to use pyDev for Eclipse for python:

• download Eclipse: https://www.eclipse.org/downloads/
• install the pyDev software into Eclipse: http://www.wikihow.com/Install-Pydev-on-Eclipse

Documentation

The package is being documented using Sphinx: https://samnicholls.net/2016/06/15/how-to-sphinx-readthedocs/ and http://autoapi.readthedocs.io/

Set up requires adding the Sphinx to your PYTHONPATH. Traditionally, this would mean adding a line to your bash_rc. However if you are using eclipse to run code it doesn't register the PYTHONPATH set by the bash_rc. You will need to add the PYTHONPATH to the project using the eclipse interface. Here are the steps:

1. Import Sphinx into eclipse.
2. Right click the package in the left-hand pane and select properties.
3. Select "Pydev - PYTHONPATH" from the options.
4. Click "add source" button and select that src directory of the project
5. Click apply and ok buttons.

Building the database

main.py

The main script to build the database is 'main.py'. This script calls the other classes and necessary code to build the database.

The first time 'main.py' is run, the raw data files will download, and may take a long time. Note that the WikiPathways resource updates monthly and changes the name of their files to add the date. The config/external_resource_config.txt needs to be updated with the correct new version name.

The output of running 'main.py' are intermediate files that are created in data-source specific files in misc/output. The EntityBuilder will automatically run afterwards to build the final files for database loading. The entity harmonization process enforces entity curation patches, aggregates duplicate gene and compound entities from different data sources and builds entity relationships. This step will refer to a text file that contains manual curation results that captures known problems in entity mappings held in certain data sources. The compound curation list prevents incorrect mappings between compounds from being introduced to the RaMP database.

importing sql tables

Import the sql files into the database using mainSqliteDBLoad.py.

Overview of folders in this repo

The repo contains the following folders

**src**: contains classes used by main.py (most of the code)

**main**: contains main.py -- uses the classes in src (code)

**tests**: unit testing

**misc/data**: folders for files from hmdb, wikipathways, kegg, and reactome stored here

**misc/sql**: .sql files output from running main.py. These .sql files make up the mySQL RaMP database

**misc/output**: any output file that is not a .sql file -- some functions have other outputs, such as venndiagrams or lists of converted genes (can help with debugging)

Note: when running main.py, the data, output, and sql folders contain lots of data which is not included with this repo due to size restrictions.

Updates

Update to Sqlite DB version 2.6.2 (09/01/2024):

1. Updated data sources
2. Updated parsing code for WikiPathways data
3. Fixed QC checks for inconsistent molecular weights, and updated curations in "curation_mapping_issues_list.txt"
4. Added a field for the single best common name for genes and metabolites

The first update to the RaMP (01/24/2019):

1. The major change is to adapt to the recent HMDB updates which changed the hierarchy of Ontology.
2. Exclusion of KEGG database.
3. Handled few compound mismatch that had occurred in the old version.

Contact

• Keith Kelleher (keith.kelleher@nih.gov)
• Ewy Mathé (ewy.mathe@nih.gov)

Elizabeth Baskin, Senyang Hu, and Bofei Zhang were also involved in developing this code.