14 projects
aiidalab-eln
Package that integrates AiiDAlab with Electronic Laboratory Notebooks.
givemeconformer
Quick way to generate a conformer on the command line
gptchem
Use GPT-3 to solve chemistry problems
oximachine-featurizer
Mine MOF oxidation states and featurize metal sites.
mofdscribe
Ecosystem for digital reticular chemistry
moffragmentor
Splits MOFs into metal nodes and linkers.
element-coder
Encode chemical elements numerically and decode numerical representations of elements.
pyeqeq
Charge equilibration method for crystal structures
mofchecker
Perform sanity checks for MOFs.
cheminfopy
Python SDK for interacting with the cheminfo ELN
structuregraph-helpers
Utilities for working with structure graphs
pytojcamp
oximachinerunner
Run the oximachine
pyepal
PyePAL implemented the epsilon-PAL active learning algorithm
