12 projects
mofstructure
A comprehensive Python toolkit for deconstructing metal-organic frameworks (MOFs) into building units, analysing porosity, removing unbound guest molecules, determining framework topology with RCSR net identification and generating cheminformatics descriptors for structural components.
cage_isomer_builder
A python modules to automate the building of cages and functionalising it with isomers at different positions
gulp_setup
A python script to convert any ase input file to gulp (.gin)
fairmofsyncondition
A python machine learning module for for accelerating the discovery and synthesis of Metal organic frameworks
mofsyncondition
A python too for extracting synthesis condition of MOFs directly from journal articles in any file format (html, xml and pdf
en-mof-chem-ner
A Spacy name entity recogniser to extract mof reagents from text
en-chem-ner
A named entity recognition model for chemical entities.
omsdetector_forked
Forked omsdetector to make it compliant with current python versions and dependencies
stacking-2d-systems
A python package for creating stack layers of 2D systems.
whoosh_update
Updated version of Whoosh with Python 3.9+ support
read-rkf
None
crystallite-size-calculator
None
