mol2db 0.1.0-alpha

Mol2db is a python-based software to interface with your mol2-based molecular library database on a linux-based command line. The database utitlizes psql to organize and store your mol2 molecules. Instead of storing your mol2 molecules into a multi-mol2 file format, which can be in the order of millions of molecules, you can store them in a SQL-based database by using mol2db commands.

Requirements

Pyinstaller is necessary to install if you want a binary, but you can call the main function from the build by using python3. Pandas, psycopg (not psycopg2), and psql are required to install this build

To install pyinstaller To install:

pip install pyinstaller

Pandas is a data manipulation tool. To install:

pip install pandas

psycopg is a PostgreSQL python adaptor. This build does not use psycopg2. To install:

pip install psycopg

psql (PostgreSQL) is a open source object-relational database system. Please make sure you are not disrupting anybody's workflow/data if psql. is already in your environment. To install:

apt-get install postgresql-12

If you are having trouble figuring out how to set up psql after installing it. This link is helpful to set up psql

To install mol2db

cd mol2db
make mol2db

To clean:

make clean

How it works

The general workflow:

1. Mol2 files are converted into csv files
2. These csv files can be imported into your generated psql database
3. You create a molecular table in your database
4. While the mol2s are stored into your database, you can pull molecules out based on their cheminformatic descriptors or by their IDs.

Below are column label for a molecular table. These are the available descriptors you can pull. The first column is the label of the descriptors. The second column is the datatype of that descriptor.

Headers	Data Type		Headers	Data Type
NUM_ATOMS	INT		NUM_STEREO	INT
NUM_BONDS	INT		NUM_SPIRO	INT
MW	DECIMAL		LOGP	DECIMAL
ROT_BONDS	INT		TPSA	DECIMAL
FORMAL_CHARGE	DECIMAL		SYNTHA	DECIMAL
HBA	INT		QED	DECIMAL
HBD	INT		LOGS	DECIMAL
HEAVY_ATOMS	INT		NUM_PAINS	INT
NUM_AROM	INT		PAINS_NAMES	TEXT
NUM_ALIP	INT		SMILES	TEXT
NUM_SAT	INT

To generate these descriptors, DOCK6, a molecular modeling software, can generate these descriptors as headers in each molecule in a multi-mol2 file.

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To convert a mol2 file into a mol2db compatible csv file.

m2db mol2csv -i input.mol2 -o output.csv

Then create a new database:

m2db --autocommit create DATABASE_NAME

Set up your configuration file for your psql access. This command will make these flags as default psql credential information into your psql database. An example:

m2db -d DATABASE_NAME -u USER_NAME createsource 

NOTE: Whenever mol2db is asking for your password, this is the password to your psql database that is associated with your username. If your adminstrator doesn't require you to have a pw, you can say no. Otherwise, the config file does store your password however it is not in plain text. The pw is hashed to bolster security.

Then create psql molecular table:

m2db --autocommit moltables

Then insert the .csv file into the table:

m2db --autocommit csv2psql output.csv

If you want to pull molecules by ID. Make sure the ID.txt file contains all of the IDs that are found in the psql library:

m2db pull_mols -i ID.txt

if you want to pull molecules by descriptor. Let's say I want to pull molecules that have logp values between -2 to 5:

m2db pull_by_range logp -2 5

How to edit your credentials

If you want to save your credentials rather than inputting flags for every request:

m2db -d DIFFERENT_DATABASE_NAME -u DIFFERENT_USER_NAME createsource 

If you want to update your credentials:

m2db -d CHANGED_DATABASE_NAME -u CHANGED_USER_NAME updatesource

If you want help:

m2db --help

output:

usage: mol2db [-h] [--autocommit] [-d DBNAME] [-ur USER_NAME] [-ht HT] [-pt PRT] [-cr [CRED]] [-v]
              {createsource,deletesource,updatesource,mol2csv,csv2mol2,execute,csv2psql,moltables,pull_mols,pull_by_des,pull_by_range,create,delete,ifex} ...

positional arguments:
  {createsource,deletesource,updatesource,mol2csv,csv2mol2,execute,csv2psql,moltables,pull_mols,pull_by_des,pull_by_range,create,delete,ifex}
                        help for subcommand
    createsource        to create credential file as the psql info.
    deletesource        to delete mol2db.config as the psql info
    updatesource        update the configuration file.
    mol2csv             to convert molecules into csv
    csv2mol2            to convert csv file into mol2 file
    execute             to execute a sql string
    csv2psql            to load up csv into db
    moltables           to create a molecular table
    pull_mols           to pull molecule(s) via text file
    pull_by_des         to pull molecules by descriptors
    pull_by_range       to pull molecules by descriptors based on a lower and upper range
    create              to create your own db. This command will initially connect db named "postgres" under your username. This should be created by default when installing
                        psql. Then it will create the dbname of your choice. Please do not delete or change that name
    delete              to delete your own db. This command will initially connect db named "postgres" under your username. This should be created by default when installing
                        psql. Then it will create the dbname of your choice. Please do not delete or change that name
    ifex                if components of psql exists

optional arguments:
  -h, --help            show this help message and exit
  --autocommit          specify if you want to autocommit(True) or not(False). No flag (False)
  -d DBNAME, --dbname DBNAME
                        enter your database name to access
  -ur USER_NAME, --user USER_NAME
                        enter your user name
  -ht HT, --host HT     enter your host
  -pt PRT, --prt PRT    enter your port number
  -cr [CRED], --cred [CRED]
                        instead of adding flags you can specify the name of configuration file.
  -v                    add verbose func

NOTE: -u -ht -pt could be optional since it could be dependant on your privileges on psql software. If they are not working, please talk to your adminstrator if you need change your privileges. -d is recommended to make sure you are not inserting new information into some other database.

NOTE: --autocommit is necessary if you are at anytime changing ANYTHING (e.g creating/deleting database, creating/truncating tables) in your psql setup. Please double check when you are autocommitting. You could be deleting or manipulating a lot of information.

Acknowledgements

I want to acknowledge Samuel Pak for giving me advice and guidance on the codebase itself, and teaching me the basics of SQL and databases.