mofdb-client

A typed lightweight client wrapping the mofdb api.

Installation

python3 -m pip install mofdb_client

Example

from mofdb_client import fetch
for mof in fetch(vf_min=0.5, vf_max=0.99):
    print(f"Mof {mof.name} has {len(mof.isotherms)} isotherms and elements {[str(e) for e in mof.elements]}")
    print(f"This mof's cif file starts with: '{mof.cif.splitlines()[1]}'")

Mof UTEWUM_clean has 2 isotherms and elements ['Cu', 'H', 'C', 'N']
This mof's cif file starts with: '_audit_creation_date              2014-07-02'
Mof ZECKID_clean has 1 isotherms and elements ['Cu', 'H', 'C', 'N', 'O']
This mof's cif file starts with: '_audit_creation_date              2014-07-02'
Mof AQOMAW_clean has 2 isotherms and elements ['N', 'C', 'H', 'Co', 'Cl', 'O']
This mof's cif file starts with: '_cell_length_a       18.8345'
Mof AQOLOJ_clean has 2 isotherms and elements ['N', 'C', 'H', 'Co', 'Cl']
This mof's cif file starts with: '_cell_length_a       18.794'
Mof SENWOZ_clean has 2 isotherms and elements ['Zn', 'H', 'C', 'O']
This mof's cif file starts with: '_audit_creation_date              2014-07-02'
Mof IYUCIQ_clean has 2 isotherms and elements ['Dy', 'O', 'N', 'C', 'H']
This mof's cif file starts with: '_cell_length_a       29.162'
Mof ORUKET_clean has 2 isotherms and elements ['P', 'O', 'N', 'C', 'H', 'Mg']
This mof's cif file starts with: '_cell_length_a       18.571'
...

Parameters

fetch supports a number of arguements

• mofid: str
• mofkey: str
• vf_min: float
• vf_max: float
• lcd_min: float
• lcd_max: float
• pld_min: float
• pld_max: float
• sa_m2g_min: float
• sa_m2g_max: float
• sa_m2cm3_min: float
• sa_m2cm3_max: float
• limit: int

Design Note

fetch is lazy because mofDB is large. Be sure to loop over it with for mof in fetch() and NOT for mof in list(fetch()) since building the list will download all the mofs before it starts processing and this will be very slow and may well run out of memory.

Compatibility

Tested on Python 3.9 likely to work on any 3.x.

Future Enhancements:

• Retries for transient network failures with exponential backoff