17 projects
synomega
Retrosynthesis toolkit: single-step forward/retro prediction, multi-component evolution, route planning, synthesizability scoring
omgkit
Cheminformatics toolkit in Rust with Python bindings
gloss-opt
GLOSS: Global-LOcal-unexplored Sampling Strategy for surrogate-based optimization in vast chemical spaces
cuspy
Config Utils for Python
fastode
A toolset to help make python coding faster
cimg-desc
Chemical-Informed Molecular Graph Descriptor
quan-chem-kit
A toolset for quantum chemistry
cmkpy
Chemical Kits for Python
chem-scripts
chemical scripts
zeo-utils
Utilities for ZEO++
ml-scripts
Machine Learning Utils
rxndb-utils
reaction database utils
ChemNLPy
Chemical NLP for Python
table-utils
table utils
chem-utils
reaction database utils
rdu
reaction data utils
ctpy
chemicaltagger for python
